Sample records for hydrogen desorption studies

  1. Study on hydrogen absorption/desorption properties of uranium alloys

    Energy Technology Data Exchange (ETDEWEB)

    Ito, Hiroshi; Yamaguchi, Kenji; Yamawaki, Michio [Tokyo Univ., Tokai, Ibaraki (Japan). Nuclear Engineering Research Lab.


    Hydrogen absorption/desorption properties of two U-Mn intermetallic compounds, U{sub 6}Mn and UMn{sub 2}, were investigated. U{sub 6}Mn absorbed hydrogen and the hydrogen desorption pressure of U{sub 6}Mn obtained from this experiment was higher than that of U, which was considered to be the effect of alloying, whereas UMn{sub 2} was not observed to absorb hydrogen up to 50 atm at room temperature. (author)

  2. Sticking and desorption of hydrogen on graphite: A comparative study of different models (United States)

    Lepetit, Bruno; Lemoine, Didier; Medina, Zuleika; Jackson, Bret


    We study the physisorption of atomic hydrogen on graphitic surfaces with four different quantum mechanical methods: perturbation and effective Hamiltonian theories, close coupling wavepacket, and reduced density matrix propagation methods. Corrugation is included in the modeling of the surface. Sticking is a fast process which is well described by all methods. Sticking probabilities are of the order of a few percent in the collision energy range 0-25 meV, but are enhanced for collision energies close to those of diffraction resonances. Sticking also increases with surface temperature. Desorption is a slow process which involves multiphonon processes. We show, however, how to correct the close coupling wavepacket method to account for such phenomena and obtain correct time constants for initial state decay. Desorption time constants are in the range of 20-50 ps for a surface temperature of 300 K.

  3. A study on metal organic framework (MOF-177) synthesis, characterization and hydrogen adsorption -desorption cycles

    Energy Technology Data Exchange (ETDEWEB)

    Viditha, V.; Venkateswer Rao, M.; Srilatha, K.; Himabindu, V. [Centre for Environment, Institute of Science and Technology, Jawaharlal Nehru Technological University Hyderabad, Kukatpally, Hyderabad-500 085, A.P. (India); Yerramilli, Anjaneyulu [Director, TLGVRC, JSU Box 18739, JSU, Jackson, MS 32917-0939 (United States)


    Hydrogen has long been considered to be an ideal alternative to fossil-fuel systems and much work has now been done on its storage. There are four main methods of hydrogen storage: as a liquid; as compressed hydrogen; in the form of metal hydrides; and by physisorption. Among all the materials metal organic frameworks (MOFs) are considered to have desirable properties like high porosity, pore volume and high thermal stability. MOF-177 is considered to be an ideal storage material. In this paper we study about its synthesis and hydrogen storage capacities of MOF-177 at different pressures ranging from 25, 50, 75 and 100 bar respectively. The obtained samples are characterized by XRD, BET and SEM. The recorded results show that the obtained hydrogen capacity is 1.1, 2.20, 2.4 and 2.80 wt%. The desorption capacity is 0.9, 2.1, 2.37 and 2.7 wt% at certain temperatures like 373 K.

  4. Studies of hydrogen absorption and desorption processes in advanced intermetallic hydrides

    Energy Technology Data Exchange (ETDEWEB)

    Sato, Masashi


    This work is a part of the research program performed in the Department of Energy Systems, Institute for Energy Technology (Kjeller, Norway), which is focused on the development of the advanced hydrogen storage materials. The activities are aimed on studies of the mechanisms of hydrogen interactions with intermetallic alloys with focus on establishing an interrelation between the crystal structure, thermodynamics and kinetics of the processes in the metal-hydrogen systems, on the one hand, and hydrogen storage properties (capacity, rates of desorption, hysteresis). Many of the materials under investigation have potential to be applied in applications, whereas some already have been commercialised in the world market. A number of metals take up considerable amounts of hydrogen and form chemical compounds with H, metal hydrides. Unfortunately, binary hydrides are either very stable (e.g. for the rare earth metals [RE], Zr, Ti, Mg: metal R) or are formed at very high applied pressures of hydrogen gas (e.g. for the transition metals, Ni, Co, Fe, etc.: Metal T). However, hydrogenation process becomes easily reversible at very convenient from practical point of view conditions, around room temperature and at H2 pressures below 1 MPa for the two-component intermetallic alloys R{sub x}T{sub y}. This raised and maintains further interest to the intermetallic hydrides as solid H storage materials. Materials science research of this thesis is focused on studies of the reasons staying behind the beneficial effect of two non-transition elements M(i.e., In and Sn) contributing to the formation of the ternary intermetallic alloys R{sub x}T{sub y}M{sub 2}., on the hydrogen storage behaviours. Particular focus is on two aspects where the remarkable improvement of ordinary metal hydrides is achieved via introduction of In and Sn: a) Increase of the volume density of stored hydrogen in solid materials to the record high level. b) Improvement of the kinetics of hydrogen charge and

  5. Modulated hydrogen beam study of adsorption-induced desorption of deuterium from Si(100)-3×1:D surfaces (United States)

    Rahman, F.; Kuroda, M.; Kiyonaga, T.; Khanom, F.; Tsurumaki, H.; Inanaga, S.; Namiki, A.


    We have studied the kinetic mechanism of the adsorption-induced-desorption (AID) reaction, H+D/Si(100)→D2. Using a modulated atomic hydrogen beam, two different types of AID reaction are revealed: one is the fast AID reaction occurring only at the beam on-cycles and the other the slow AID reaction occurring even at the beam off-cycles. Both the fast and slow AID reactions show the different dependence on surface temperature Ts, suggesting that their kinetic mechanisms are different. The fast AID reaction overwhelms the slow one in the desorption yield for 300 K⩽Ts⩽650 K. It proceeds along a first-order kinetics with respect to the incident H flux. Based on the experimental results, both two AID reactions are suggested to occur only on the 3×1 dihydride phase accumulated during surface exposure to H atoms. Possible mechanisms for the AID reactions are discussed.


    Energy Technology Data Exchange (ETDEWEB)



    Hydrogen is the dominating gas specie in room temperature, ultrahigh vacuum systems of particle accelerators and storage rings, such as the Relativistic Heavy Ion Collider (RHIC) at Brookhaven. Rapid pressure increase of a few decades in hydrogen and other residual gases was observed during RHIC's recent high intensity gold and proton runs. The type and magnitude of the pressure increase were analyzed and compared with vacuum conditioning, beam intensity, number of bunches and bunch spacing. Most of these pressure increases were found to be consistent with those induced by beam loss and/or electron stimulated desorption from electron multipacting.

  7. Theoretical study of hydrogen absorption-desorption on LaNi3.8Al1.2-xMnx using statistical physics treatment (United States)

    Bouaziz, Nadia; Ben Manaa, Marwa; Ben Lamine, Abdelmottaleb


    The hydrogen absorption-desorption isotherms on LaNi3.8Al1.2-xMnx alloy at temperature T = 433 K is studied through various theoretical models. The analytical expressions of these models were deduced exploiting the grand canonical ensemble in statistical physics by taking some simplifying hypotheses. Among these models an adequate model which presents a good correlation with the experimental curves has been selected. The physicochemical parameters intervening in the absorption-desorption processes and involved in the model expressions could be directly deduced from the experimental isotherms by numerical simulation. Six parameters of the model are adjusted, namely the numbers of hydrogen atoms per site n1 and n2, the receptor site densities N1m and N2m, and the energetic parameters P1 and P2. The behaviors of these parameters are discussed in relation with absorption and desorption processes to better understand and compare these phenomena. Thanks to the energetic parameters, we calculated the sorption energies which are typically ranged between 266 and 269.4 KJ/mol for absorption process and between 267 and 269.5 KJ/mol for desorption process comparable to usual chemical bond energies. Using the adopted model expression, the thermodynamic potential functions which govern the absorption/desorption process such as internal energy Eint, free enthalpy of Gibbs G and entropy Sa are derived.

  8. Current-Driven Hydrogen Desorption from Graphene: Experiment and Theory

    Energy Technology Data Exchange (ETDEWEB)

    Gao, L.; Pal, Partha P.; Seideman, Tamar; Guisinger, Nathan P.; Guest, Jeffrey R.


    Electron-stimulated desorption of hydrogen from the graphene/SiC(0001) surface at room temperature was investigated with ultrahigh vacuum scanning tunneling microscopy and ab initio calculations in order to elucidate the desorption mechanisms and pathways. Two different desorption processes were observed. In the high electron energy regime (4-8 eV), the desorption yield is independent of both voltage and current, which is attributed to the direct electronic excitation of the C-H bond. In the low electron energy regime (2-4 eV), however, the desorption yield exhibits a threshold dependence on voltage, which is explained by the vibrational excitation of the C-H bond via transient ionization induced by inelastic tunneling electrons. The observed current-independence of the desorption yield suggests that the vibrational excitation is a singleelectron process. We also observed that the curvature of graphene dramatically affects hydrogen desorption. Desorption from concave regions was measured to be much more probable than desorption from convex regions in the low electron energy regime (~ 2 eV), as would be expected from the identified desorption mechanism

  9. Enhanced hydrogen desorption property of MgH{sub 2} with the addition of cerium fluorides

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Huai-Jun, E-mail: [School of Materials Science and Engineering, South China University of Technology, Guangzhou 510640 (China); Department of Mechanical Engineering, Faculty of Engineering, Kyushu University, Fukuoka 819-0395 (Japan); Matsuda, Junko [International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University, Fukuoka 819-0395 (Japan); Li, Hai-Wen [International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University, Fukuoka 819-0395 (Japan); International Research Center for Hydrogen Energy, Kyushu University, Fukuoka 819-0395 (Japan); Zhu, Min [School of Materials Science and Engineering, South China University of Technology, Guangzhou 510640 (China); China–Australia Joint Laboratory for Energy & Environmental Materials, South China University of Technology, Guangzhou 510640 (China); Akiba, Etsuo [Department of Mechanical Engineering, Faculty of Engineering, Kyushu University, Fukuoka 819-0395 (Japan); International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University, Fukuoka 819-0395 (Japan); International Research Center for Hydrogen Energy, Kyushu University, Fukuoka 819-0395 (Japan)


    Highlights: • Activation energy of MgH{sub 2} desorption is remarkably reduced with the dopant of CeF{sub 4}. • The improvement might be attributed to new Ce–F–Mg species at the CeF{sub 4}/MgH{sub 2} interface. • Easy electron transfer induced from the high valence Ce-cation benefits MgH{sub 2} desorption. - Abstract: Hydrogen desorption property of MgH{sub 2} doped with cerium fluorides with different valences prepared using ball milling has been studied. CeF{sub 4} is catalytically active for hydrogen desorption of MgH{sub 2}. Hydrogen desorption temperature and apparent activation energy of MgH{sub 2} are significantly reduced with dopant of 2 mol% of CeF{sub 4}, which might be attributed to the formation of a new Ce–F–Mg specie at the CeF{sub 4}/MgH{sub 2} interface and the easy electron transfer induced from the high valence Ce-cation. The apparent activation energy of hydrogen desorption of MgH{sub 2} is reduced from ∼160 kJ/mol to ∼110 kJ/mol with the dopant of CeF{sub 4}.

  10. Measurements of hydrogen content in bulk niobium by Thermal Desorption Spectroscopy

    CERN Document Server

    Hakovirta, M


    The hydrogen content of bulk niobium has been studied by Thermal Desorption Spectroscopy. The work has been focussed initially on the influence of the vacuum firing and the surface chemical treatment. It is planned to extend the investigation to niobium samples of different quality and origin to ascertain the interest of using the Thermal Desorption Spectroscopy technique to qualify the raw niobium sheets to be used for cavity manufacturing

  11. Hydrogen adsorption and desorption with 3D silicon nanotube-network and film-network structures: Monte Carlo simulations (United States)

    Li, Ming; Huang, Xiaobo; Kang, Zhan


    Hydrogen is clean, sustainable, and renewable, thus is viewed as promising energy carrier. However, its industrial utilization is greatly hampered by the lack of effective hydrogen storage and release method. Carbon nanotubes (CNTs) were viewed as one of the potential hydrogen containers, but it has been proved that pure CNTs cannot attain the desired target capacity of hydrogen storage. In this paper, we present a numerical study on the material-driven and structure-driven hydrogen adsorption of 3D silicon networks and propose a deformation-driven hydrogen desorption approach based on molecular simulations. Two types of 3D nanostructures, silicon nanotube-network (Si-NN) and silicon film-network (Si-FN), are first investigated in terms of hydrogen adsorption and desorption capacity with grand canonical Monte Carlo simulations. It is revealed that the hydrogen storage capacity is determined by the lithium doping ratio and geometrical parameters, and the maximum hydrogen uptake can be achieved by a 3D nanostructure with optimal configuration and doping ratio obtained through design optimization technique. For hydrogen desorption, a mechanical-deformation-driven-hydrogen-release approach is proposed. Compared with temperature/pressure change-induced hydrogen desorption method, the proposed approach is so effective that nearly complete hydrogen desorption can be achieved by Si-FN nanostructures under sufficient compression but without structural failure observed. The approach is also reversible since the mechanical deformation in Si-FN nanostructures can be elastically recovered, which suggests a good reusability. This study may shed light on the mechanism of hydrogen adsorption and desorption and thus provide useful guidance toward engineering design of microstructural hydrogen (or other gas) adsorption materials.

  12. Reactive Desorption of CO Hydrogenation Products under Cold Pre-stellar Core Conditions (United States)

    Chuang, K.-J.; Fedoseev, G.; Qasim, D.; Ioppolo, S.; van Dishoeck, E. F.; Linnartz, H.


    The astronomical gas-phase detection of simple species and small organic molecules in cold pre-stellar cores, with abundances as high as ∼10‑8–10‑9 n H, contradicts the generally accepted idea that at 10 K, such species should be fully frozen out on grain surfaces. A physical or chemical mechanism that results in a net transfer from solid-state species into the gas phase offers a possible explanation. Reactive desorption, i.e., desorption following the exothermic formation of a species, is one of the options that has been proposed. In astronomical models, the fraction of molecules desorbed through this process is handled as a free parameter, as experimental studies quantifying the impact of exothermicity on desorption efficiencies are largely lacking. In this work, we present a detailed laboratory study with the goal of deriving an upper limit for the reactive desorption efficiency of species involved in the CO–H2CO–CH3OH solid-state hydrogenation reaction chain. The limit for the overall reactive desorption fraction is derived by precisely investigating the solid-state elemental carbon budget, using reflection absorption infrared spectroscopy and the calibrated solid-state band-strength values for CO, H2CO and CH3OH. We find that for temperatures in the range of 10 to 14 K, an upper limit of 0.24 ± 0.02 for the overall elemental carbon loss upon CO conversion into CH3OH. This corresponds with an effective reaction desorption fraction of ≤0.07 per hydrogenation step, or ≤0.02 per H-atom induced reaction, assuming that H-atom addition and abstraction reactions equally contribute to the overall reactive desorption fraction along the hydrogenation sequence. The astronomical relevance of this finding is discussed.

  13. Behavior of hydrogen atoms in boron films during H{sub 2} and He glow discharge and thermal desorption

    Energy Technology Data Exchange (ETDEWEB)

    Tsuzuki, K.; Natsir, M.; Inoue, N. [and others


    Hydrogen absorption and desorption characteristics in boron films deposited on a graphite liner have been studied. Number of hydrogen atoms absorbed in the films is estimated from a decrease in hydrogen pressure during a hydrogen glow discharge. It was 1.9 x 10{sup 17} atoms/cm{sup 2} in the 1 hour discharge after an evacuation of H atoms contained in the original boron films by thermal desorption. Hydrogen atoms were absorbed continuously without saturation for 3 hours during the discharge. Number of H atoms absorbed reached to 2.6 x 10{sup 17} atoms/cm{sup 2} at 3 hour. A discharge in helium was carried out to investigate H desorption characteristics from hydrogen implanted boron films. It was verified that reactivity for hydrogen absorption was recovered after the He discharge. Hydrogen atoms were accumulated in the films by repetition of alternate He and H{sub 2} discharge. Thermal desorption experiments have been carried out by raising the liner temperature up to 500degC for films after 1 hour, 3 hours hydrogen discharge and 6 times repetition of H{sub 2}/He discharges. Most of H atoms in the films were desorbed for all these cases. The slow absorption process was confirmed through the thermal desorption experiments. (author).

  14. Finite-temperature hydrogen adsorption and desorption thermodynamics driven by soft vibration modes. (United States)

    Woo, Sung-Jae; Lee, Eui-Sup; Yoon, Mina; Kim, Yong-Hyun


    It has been widely accepted that enhanced dihydrogen adsorption is required for room-temperature hydrogen storage on nanostructured porous materials. Here we report, based on results of first-principles total energy and vibrational spectrum calculations, finite-temperature adsorption and desorption thermodynamics of hydrogen molecules that are adsorbed on the metal center of metal-porphyrin-incorporated graphene. We have revealed that the room-temperature hydrogen storage is achievable not only with the enhanced adsorption enthalpy, but also with soft-mode driven vibrational entropy of the adsorbed dihydrogen molecule. The soft vibration modes mostly result from multiple orbital coupling between the hydrogen molecule and the buckled metal center, for example, in Ca-porphyrin-incorporated graphene. Our study suggests that the current design strategy for room-temperature hydrogen storage materials should be modified with explicitly taking the finite-temperature vibration thermodynamics into account.

  15. Temperature Programmed Desorption and Infrared Spectroscopic Studies of Interfacial Hydrogen Bonds for Small Molecules Adsorbed on Silica and Within Metal Organic Frameworks


    Abelard, Joshua Erold Robert


    Hydrogen bonds are arguably the most important reversible intermolecular forces. However, surprisingly few studies of their fundamental nature at the gas-surface interface have been performed. Our research investigated sulfur mustard (HD) adsorption by characterizing interfacial hydrogen bonding and dispersion forces for the simulant molecules 2-chloroethyl ethyl sulfide (2-CEES) and methyl salicylate on well-characterized hydroxyl-functionalized surfaces (silica and UiO-66). Our approach uti...

  16. Functional differential equations of neutral type with integrable weak singularity: hydrogen thermal desorption model (United States)

    Zaika, Yury V.; Kostikova, Ekaterina K.


    One of the technological challenges for hydrogen materials science (including the ITER project) is the currently active search for structural materials with various potential applications that will have predetermined limits of hydrogen permeability. One of the experimental methods is thermal desorption spectrometry (TDS). A hydrogen-saturated sample is degassed under vacuum and monotone heating. The desorption flux is measured by mass spectrometer to determine the character of interactions of hydrogen isotopes with the solid. We are interested in such transfer parameters as the coefficients of diffusion, dissolution, desorption. The paper presents a thermal desorption functional differential equations of neutral type with integrable weak singularity and a numerical method for TDS spectrum simulation, where only integration of a nonlinear system of low order ordinary differential equations (ODE) is required. This work is supported by the Russian Foundation for Basic Research (project 15-01-00744).

  17. Modelling of hydrogen thermal desorption spectrum in nonlinear dynamical boundary-value problem (United States)

    Kostikova, E. K.; Zaika, Yu V.


    One of the technological challenges for hydrogen materials science (including the ITER project) is the currently active search for structural materials with various potential applications that will have predetermined limits of hydrogen permeability. One of the experimental methods is thermal desorption spectrometry (TDS). A hydrogen-saturated sample is degassed under vacuum and monotone heating. The desorption flux is measured by mass spectrometer to determine the character of interactions of hydrogen isotopes with the solid. We are interested in such transfer parameters as the coefficients of diffusion, dissolution, desorption. The paper presents a distributed boundary-value problem of thermal desorption and a numerical method for TDS spectrum simulation, where only integration of a nonlinear system of low order (compared with, e.g., the method of lines) ordinary differential equations (ODE) is required. This work is supported by the Russian Foundation for Basic Research (project 15-01-00744).

  18. Hydrogen retention studies on lithiated tungsten exposed to glow discharge plasmas under varying lithiation environments using Thermal Desorption Spectroscopy and mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Castro, A. de, E-mail: [Fusion National Laboratory-CIEMAT, Av Complutense 40, 28040 Madrid (Spain); Valson, P. [Max-Planck-Institut für Plasmaphysik, Wendelsteinstraße 1, 17491 Greifswald (Germany); Tabarés, F.L. [Fusion National Laboratory-CIEMAT, Av Complutense 40, 28040 Madrid (Spain)


    For the design of a Fusion Reactor based on a liquid lithium divertor target and a tungsten first wall at high temperature, the interaction of the wall material with plasmas of significant lithium content must be assessed, as issues like fuel retention, tungsten embrittlement and enhanced sputtering may represent a showstopper for the selection of the first wall material compatible with the presence of liquid metal divertor. In this work we address this topic for the first time at the laboratory level, hot W samples (100 °C) have been exposed to Glow Discharges of H{sub 2} or Li-seeded H{sub 2} followed by in situ thermal desorption studies (TDS) of the uptake of H{sub 2} on the samples. Pure and pre-lithiated tungsten was investigated in order to evaluate the differential effect of Li ion implantation on H retention. Global particle balance was also used for the determination of trapped H into the full W wall of the plasma chamber. A factor of 3-4 lower retention was deduced for samples and main W wall exposed to H/Li plasma than that measured on pre-lithiated W.

  19. Hydrogen absorption-desorption properties of UZr sub 0 sub . sub 2 sub 9 alloy

    CERN Document Server

    Shuai Mao Bing; WangZhenHong; Zhang Yi Tao


    Hydrogen absorption-desorption properties of UZr sub 0 sub . sub 2 sub 9 alloy are investigated in detail at hydrogen pressures up to 0.4 MPa and over the temperature range of 300 to 723 K. It absorbs hydrogen up to 2.3 H atoms per F.U. (formula unit) by only one-step reaction and hence each desorption isotherm has a single plateau over nearly the whole hydrogen composition range. The enthalpy and entropy changes of the dissociation reaction are of -78.9 kJ centre dot mol sup - sup 1 H sub 2 and 205.3 J centre dot(K centre dot mol H sub 2) sup - sup 1 , respectively. The alloy shows high durability against powdering upon hydrogenation and may have good heat conductivity. It is predicted that UZr sub 0 sub . sub 2 sub 9 alloy may be a suitable material for tritium treatment and storage

  20. Molecular Beam-Thermal Desorption Spectrometry (MB-TDS) Monitoring of Hydrogen Desorbed from Storage Fuel Cell Anodes. (United States)

    Lobo, Rui F M; Santos, Diogo M F; Sequeira, Cesar A C; Ribeiro, Jorge H F


    Different types of experimental studies are performed using the hydrogen storage alloy (HSA) MlNi3.6Co0.85Al0.3Mn0.3 (Ml: La-rich mischmetal), chemically surface treated, as the anode active material for application in a proton exchange membrane fuel cell (PEMFC). The recently developed molecular beam-thermal desorption spectrometry (MB-TDS) technique is here reported for detecting the electrochemical hydrogen uptake and release by the treated HSA. The MB-TDS allows an accurate determination of the hydrogen mass absorbed into the hydrogen storage alloy (HSA), and has significant advantages in comparison with the conventional TDS method. Experimental data has revealed that the membrane electrode assembly (MEA) using such chemically treated alloy presents an enhanced surface capability for hydrogen adsorption.

  1. Molecular Beam-Thermal Desorption Spectrometry (MB-TDS Monitoring of Hydrogen Desorbed from Storage Fuel Cell Anodes

    Directory of Open Access Journals (Sweden)

    Jorge H. F. Ribeiro


    Full Text Available Different types of experimental studies are performed using the hydrogen storage alloy (HSA MlNi3.6Co0.85Al0.3Mn0.3 (Ml: La-rich mischmetal, chemically surface treated, as the anode active material for application in a proton exchange membrane fuel cell (PEMFC. The recently developed molecular beam—thermal desorption spectrometry (MB-TDS technique is here reported for detecting the electrochemical hydrogen uptake and release by the treated HSA. The MB-TDS allows an accurate determination of the hydrogen mass absorbed into the hydrogen storage alloy (HSA, and has significant advantages in comparison with the conventional TDS method. Experimental data has revealed that the membrane electrode assembly (MEA using such chemically treated alloy presents an enhanced surface capability for hydrogen adsorption.

  2. Molecular Beam-Thermal Desorption Spectrometry (MB-TDS) Monitoring of Hydrogen Desorbed from Storage Fuel Cell Anodes (United States)

    Lobo, Rui F. M.; Santos, Diogo M. F.; Sequeira, Cesar A. C.; Ribeiro, Jorge H. F.


    Different types of experimental studies are performed using the hydrogen storage alloy (HSA) MlNi3.6Co0.85Al0.3Mn0.3 (Ml: La-rich mischmetal), chemically surface treated, as the anode active material for application in a proton exchange membrane fuel cell (PEMFC). The recently developed molecular beam—thermal desorption spectrometry (MB-TDS) technique is here reported for detecting the electrochemical hydrogen uptake and release by the treated HSA. The MB-TDS allows an accurate determination of the hydrogen mass absorbed into the hydrogen storage alloy (HSA), and has significant advantages in comparison with the conventional TDS method. Experimental data has revealed that the membrane electrode assembly (MEA) using such chemically treated alloy presents an enhanced surface capability for hydrogen adsorption. PMID:28817043

  3. Desorption of cryogenic layers of the solid hydrogens by electron bombardment

    DEFF Research Database (Denmark)

    Schou, Jørgen; Tratnik, Herbert; Thestrup Nielsen, Birgitte


    For solid hydrogenic films in the thickness range from similar to 50 ML to similar to 500 ML the desorption yield falls off inversely proportional to the thickness for both H-2 and D-2 films. This behavior is common for data obtained at CERN for solid H-2 and at Riso National Laboratory for solid...

  4. Decomposition kinetics study of zirconium hydride by interrupted thermal desorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Mingwang; Liang, Li; Tang, Binghua; Xiang, Wei; Wang, Yuan; Cheng, Yanlin; Tan, Xiaohua, E-mail:


    Highlights: • Interrupted TDS was applied to investigate the mechanism of ZrH{sub 2} decomposition. • The activation energies for the five desorption peaks were determined. • The origins of the five desorption peaks were identified. • The γZrH phase was observed at ambient conditions. - Abstract: Thermal desorption kinetics of zirconium hydride powder were studied using thermogravimetry and simultaneous thermal desorption spectroscopy. The activation energies for observed desorption peaks were estimated according to Kissinger relation. The intermediate phase composition was studied using X-ray diffraction by rapid cooling on different stages of heating. The origins of the peaks were described as the equilibrium hydrogen pressure of a number of consecutive phase regions that decomposition reaction passed through. The zirconium monohydride γZrH was observed for extended periods of time at ambient conditions, which has been supposed to be metastable for a long time.

  5. Hydrogen absorption/desorption characteristics of room temperature ...

    Indian Academy of Sciences (India)


    Abstract. The present communication deals with the hydrogen storage characteristics of C15 laves phase. ZrMn2–xNix system tailored within the x values of 1\\25 to 1\\50. Drastic variations in thermodynamics of the hydride phase is observed for any little changes of concentration x within this narrow range. The most prom-.

  6. The synergistic effect of catalysts on hydrogen desorption properties of MgH2–TiO2–NiO nanocomposite

    Directory of Open Access Journals (Sweden)

    Farshad Rajabpour


    Full Text Available Abstract The high desorption temperature and slow desorption kinetics of MgH2 makes it less competitive for future mobile applications; using a catalyst accompanied by mechanical milling seems to be a good solution to overcome those problems. Therefore, the addition of TiO2 and NiO to MgH2 accompanied by 15 h of mechanical milling was considered in this study. The phase constituent and hydrogen desorption of the powder mixture were investigated using X-ray diffraction (XRD and a Sievert-type apparatus, respectively. XRD results showed that after milling, no binary or ternary compounds were formed, but hydrogen desorption time decreased and the desorbed hydrogen content increased. It seems that the increase in desorbed hydrogen was related to the simultaneous catalytic effect of TiO2 and NiO as well as mechanical milling. The results showed that the addition of both catalysts can improve the hydrogen desorption behavior of MgH2-based nanocomposite compared to the addition of only one catalyst of the same amount.

  7. Hydrogen absorption/desorption characteristics of room temperature ...

    Indian Academy of Sciences (India)

    ... hydrogen storage materials are found to be formed within the range of 1.35 to 1.45 where ∼ 2.5 to 2.9 H/F.U. can be reversibly stored under the ideal operating conditions. The heat of the reaction is found to be ∼ 17 kJ/mol, which means these are promising candidates for stationary and short range mobile applications.

  8. Diffusion, adsorption, and desorption of molecular hydrogen on graphene and in graphite. (United States)

    Petucci, Justin; LeBlond, Carl; Karimi, Majid; Vidali, Gianfranco


    The diffusion of molecular hydrogen (H2) on a layer of graphene and in the interlayer space between the layers of graphite is studied using molecular dynamics computer simulations. The interatomic interactions were modeled by an Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential. Molecular statics calculations of H2 on graphene indicate binding energies ranging from 41 meV to 54 meV and migration barriers ranging from 3 meV to 12 meV. The potential energy surface of an H2 molecule on graphene, with the full relaxations of molecular hydrogen and carbon atoms is calculated. Barriers for the formation of H2 through the Langmuir-Hinshelwood mechanism are calculated. Molecular dynamics calculations of mean square displacements and average surface lifetimes of H2 on graphene at various temperatures indicate a diffusion barrier of 9.8 meV and a desorption barrier of 28.7 meV. Similar calculations for the diffusion of H2 in the interlayer space between the graphite sheets indicate high and low temperature regimes for the diffusion with barriers of 51.2 meV and 11.5 meV. Our results are compared with those of first principles.

  9. Changes of structural and hydrogen desorption properties of MgH2 indused by ion irradiation

    Directory of Open Access Journals (Sweden)

    Kurko Sandra V.


    Full Text Available Changes in structural and hydrogen desorption properties of MgH2 induced by ion irradiation have been investigated. MgH2 powder samples have been irradiated with 45 keV B3+ and 120 keV Ar8+ions, with ion fluence of 1015 ions/cm2. The effects of ion irradiation are estimated by numerical calculations using SRIM package. The induced material modifications and their consequences on hydrogen dynamics in the system are investigated by XRD, particle size distribution and TPD techniques. Changes of TPD spectra with irradiation conditions suggest that there are several mechanisms involved in desorption process which depend on defect concentration and their interaction and ordering. The results confirmed that the near-surface area of MgH2 and formation of a substoichiometric MgHx (x<2 play a crucial role in hydrogen kinetics and that various concentrations of induced defects substantially influence H diffusion and desorption kinetics in MgH2. The results also confirm that there is possibility to control the thermodynamic parameters by controlling vacancies concentration in the system.

  10. Improvement in hydrogen desorption from β- and γ-MgH2 upon transition-metal doping. (United States)

    Hussain, Tanveer; Maark, Tuhina Adit; Chakraborty, Sudip; Ahuja, Rajeev


    A thorough study of the structural, electronic, and hydrogen-desorption properties of β- and γ-MgH2 phases substituted by selected transition metals (TMs) is performed through first-principles calculations based on density functional theory (DFT). The TMs considered herein include Sc, V, Fe, Co, Ni, Cu, Y, Zr, and Nb, which substitute for Mg at a doping concentration of 3.125 % in both the hydrides. This insertion of TMs causes a variation in the cell volumes of β- and γ-MgH2 . The majority of the TM dopants decrease the lattice constants, with Ni resulting in the largest reduction. From the formation-energy calculations, it is predicted that except for Cu and Ni, the mixing of all the selected TM dopants with the MgH2 phases is exothermic. The selected TMs also influence the stability of both β- and γ-MgH2 and cause destabilization by weakening the MgH bonds. Our results show that doping with certain TMs can facilitate desorption of hydrogen from β- and γ-MgH2 at much lower temperatures than from their pure forms. The hydrogen adsorption strengths are also studied by density-of-states analysis. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. The development of microstructure during hydrogenation-disproportionation-desorption-recombination treatment of sintered neodymium-iron-boron-type magnets (United States)

    Sheridan, R. S.; Harris, I. R.; Walton, A.


    The hydrogen absorption and desorption characteristics of the hydrogenation disproportionation desorption and recombination (HDDR) process on scrap sintered neodymium-iron-boron (NdFeB) type magnets have been investigated. At each stage of the process, the microstructural changes have been studied using high resolution scanning electron microscopy. It was found that the disproportionation reaction initiates at grain boundaries and triple points and then propagates towards the centre of the matrix grains. This process was accelerated at particle surfaces and at free surfaces produced by any cracks in the powder particles. However, the recombination reaction appeared to initiate randomly throughout the particles with no apparent preference for particle surfaces or internal cracks. During the hydrogenation of the grain boundaries and triple junctions, the disproportionation reaction was, however, affected by the much higher oxygen content of the sintered NdFeB compared with that of the as-cast NdFeB alloys. Throughout the entire HDDR reaction the oxidised triple junctions (from the sintered structure) remained unreacted and hence, remained in their original form in the fine recombined microstructure. This resulted in a very significant reduction in the proportion of cavitation in the final microstructure and this could lend to improved consolidation in the recycled magnets.

  12. In situ detection of hydrogen retention in TEXTOR by laser induced desorption

    Energy Technology Data Exchange (ETDEWEB)

    Schweer, B., E-mail: B.Schweer@fz-juelich.d [Forschungszentrum Juelich GmbH, Institute of Energy Research, IEF-4 Plasma Physis, Association EURATOM-FZJ, Trilateral Euregio Cluster, 52425 Juelich (Germany); Irrek, F.; Zlobinski, M.; Huber, A.; Sergienko, G.; Brezinsek, S.; Philipps, V.; Samm, U. [Forschungszentrum Juelich GmbH, Institute of Energy Research, IEF-4 Plasma Physis, Association EURATOM-FZJ, Trilateral Euregio Cluster, 52425 Juelich (Germany)


    Long term tritium retention is one of the most critical issues for ITER and future fusion devices. While a global analysis of the T retention can be made by T accountancy in the activated phase of ITER, fuel retention and control must be already addressed in the non- activated phase, to identify the mechanism, location and amount of retention, its dependence on plasma and wall conditions and to qualify T retention mitigation and control techniques. For this purpose a new diagnostic, laser induced desorption spectroscopy of retained fuel has been developed and applied in TEXTOR. Hydrogen isotopes are desorbed from re-deposited layers on graphite plates by rapid heating with laser radiation. The released particles have been quantified in situ by spectroscopic measurements of hydrogen lines in a tokamak plasma. The results were validated by ex situ analysis of the hydrogen content of deposited a-C:H layers.

  13. Actuation of Pneumatic Artificial Muscle via Hydrogen Absorption/Desorption of Metal Hydride-LaNi5

    Directory of Open Access Journals (Sweden)

    Thanana Nuchkrua


    Full Text Available This paper presents experimental studies on mechanical actuations of a pneumatic artificial muscle (PAM, which is driven by hydrogen gas based metal hydride (MH. The dynamic performances of hydrogen absorption/desorption, taking place within a MH reactor, are controlled via implementing cooling/heating effects of a thermoelectric module (TEM. Hydrogen pressure is applied as a driving force to commanding work outputs of the PAM as desired mechanical actuations. Due to strong inherent nonlinearity, a conventional proportional integral derivative (PID control law is not capable of regulating thermodynamic variables of the HM reaction according to desired performances of the PAM. In this study, the fuzzy adaptive PID control is proposed in manipulating the MH reaction via the TEM. This viability of the proposed methodology is confirmed by the fact that the gains of PID control law are adapted by fuzzy rule-based tuning scheme at various operating conditions of the MH reactor. The experimental results show that the proposed control technique is much more effective than a PID control in both transient and steady state performances of the MH reactor for servo mechanical actuation of the PAM.


    Directory of Open Access Journals (Sweden)

    Maulinda Maulinda


    Full Text Available One of the future technologies for a safe hydrogen storage media is  metal hydrides. Currently, Mg-based metal hydride has a safety factor and efficient for vehicle applications. However, the thermodynamic properties of magnesium hydride (MgH2 found a relatively high temperature. High desorption temperatures caused MgH2 high thermodynamic stability resulting desorption enthalpy is also high. In this study, natural mineral (iron ore has been extracted from iron sand into powder of magnetite (Fe3O4 and used as a catalyst in an effort to improve the desorption properties of MgH2. Magnetie has been successfully extracted from iron sand using precipitation method with a purity of 85 % , where the purity of the iron sand before extracted was 81%. Then, MgH2-Fe3O4 was milling using mechanical alloying method with a variety of catalysts and milling time. The observation by XRD showed the material was reduced to nanocrystalline scale. MgH2 phase appears as the main phase. DSC test results showed with the addition of Fe3O4, the desorption temperature can be reduced up to 366oC, compared to pure pure MgH2 reached by 409o C. Furthermore, based on gravimetric test, the hydrogen release occurs at a temperature of 388o C, weight loss  of 0.66 mg during 16 minutes.

  15. Hydrogen energy systems studies

    Energy Technology Data Exchange (ETDEWEB)

    Ogden, J.M.; Kreutz, T.G.; Steinbugler, M. [Princeton Univ., NJ (United States)] [and others


    In this report the authors describe results from technical and economic assessments carried out during the past year with support from the USDOE Hydrogen R&D Program. (1) Assessment of technologies for small scale production of hydrogen from natural gas. Because of the cost and logistics of transporting and storing hydrogen, it may be preferable to produce hydrogen at the point of use from more readily available energy carriers such as natural gas or electricity. In this task the authors assess near term technologies for producing hydrogen from natural gas at small scale including steam reforming, partial oxidation and autothermal reforming. (2) Case study of developing a hydrogen vehicle refueling infrastructure in Southern California. Many analysts suggest that the first widespread use of hydrogen energy is likely to be in zero emission vehicles in Southern California. Several hundred thousand zero emission automobiles are projected for the Los Angeles Basin alone by 2010, if mandated levels are implemented. Assuming that hydrogen vehicles capture a significant fraction of this market, a large demand for hydrogen fuel could evolve over the next few decades. Refueling a large number of hydrogen vehicles poses significant challenges. In this task the authors assess near term options for producing and delivering gaseous hydrogen transportation fuel to users in Southern California including: (1) hydrogen produced from natural gas in a large, centralized steam reforming plant, and delivered to refueling stations via liquid hydrogen truck or small scale hydrogen gas pipeline, (2) hydrogen produced at the refueling station via small scale steam reforming of natural gas, (3) hydrogen produced via small scale electrolysis at the refueling station, and (4) hydrogen from low cost chemical industry sources (e.g. excess capacity in refineries which have recently upgraded their hydrogen production capacity, etc.).

  16. Carriers reactivation in p{sup +}-type porous silicon accompanies hydrogen desorption

    Energy Technology Data Exchange (ETDEWEB)

    Rivolo, P.; Geobaldo, F.; Salvador, G.P.; Pallavidino, L.; Garrone, E. [Dip. Scienza dei Materiali e Ingegneria Chimica, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129 Torino (Italy); Ugliengo, P. [Dip. Chimica IFM, Universita di Torino, Via Giuria 7, 10125 Torino (Italy)


    FTIR spectra of p{sup +}-type mesoporous silicon (m-PS) outgassed in the 300-600 K range show a loss of transparency with increasing temperature, more pronounced at low frequencies. This is evidence of free-carrier formation. Previous work (F. Geobaldo et al., Sensors and Actuators B, in press [1]) concerning the reversible interaction of NO{sub 2} and NH{sub 3} has shown the presence at the surface of adsorption sites involving Si/B pairs. Thermal treatment of the sample causes desorption of molecular hydrogen, released through the homolytic splitting of Si-H bonds. Besides meeting each other forming a H{sub 2} molecule, H atoms may interact with an adsorption site, by creating a new H-Si-B bond. This new bond needs one additional electron to be formed and injection of a hole takes place into the solid. At higher temperatures, surface hydrogen is almost totally removed and the sample transparency recovered. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  17. The study of 'microsurfaces' using thermal desorption spectroscopy (United States)

    Thomas, M. E.; Poppa, H.; Pound, G. M.


    The use of a newly combined ultrahigh vacuum technique for studying continuous and particulate evaporated thin films using thermal desorption spectroscopy (TDS), transmission electron microscopy (TEM), and transmission electron diffraction (TED) is discussed. It is shown that (1) CO thermal desorption energies of epitaxially deposited (111) Ni and (111) Pd surfaces agree perfectly with previously published data on bulk (111) single crystal, (2) contamination and surface structural differences can be detected using TDS as a surface probe and TEM as a complementary technique, and (3) CO desorption signals from deposited metal coverages of one-thousandth of a monolayer should be detectable. These results indicate that the chemisorption properties of supported 'microsurfaces' of metals can now be investigated with very high sensitivity. The combined use of TDS and TEM-TED experimental methods is a very powerful technique for fundamental studies in basic thin film physics and in catalysis.

  18. A study of the process of desorption of hexavalent chromium

    Directory of Open Access Journals (Sweden)

    W.B. Amorim


    Full Text Available In this work the process of desorption of hexavalent chromium, a toxic metal ion, from the marine algae Sargassum sp, following biosorption experiments 2³ factorial design was studied. A technique was applied to three eluents: HCl, H2SO4 and EDTA. Three factors of importance were evaluated: concentration of eluent, the ratio between mass of biosorbent and volume of eluent (S/L and process time. A statistical analysis of the experimental results showed that the three variables evaluated are significant for all three eluents. The models for chromium desorption were validated, as the results agreed well with the observed values. Through use of the response surface methodology, a factorial design based optimization technique; it was possible to identify the most suitable eluent and the interval of values for the process variables that resulted in the most significant desorption of chromium, which is relevant information for work aiming at process optimization.

  19. An investigation of the hydrogen desorption from Nd{sub 2}Fe{sub 17}H{sub x} and Dy{sub 2}Fe{sub 17}H{sub x} compounds by differential scanning calorimetry

    Energy Technology Data Exchange (ETDEWEB)

    Cuevas, F. [ICMPE/CNRS-UPEC, UMR 7182, 2-8, rue Henri Dunant 94320, Thiais (France); Isnard, O., E-mail: [Institut Néel du CNRS et Université Joseph Fourier, BP 166 X, 38042 Grenoble cedex 9 (France); Villeroy, B. [ICMPE/CNRS-UPEC, UMR 7182, 2-8, rue Henri Dunant 94320, Thiais (France)


    Highlights: • We investigate the hydrogen desorption from R{sub 2}Fe{sub 17}H{sub x} (R = Nd and Dy) compounds. • The heat of hydrogen desorption is 29.2 ± 0.8 kJ mol H{sup −1} for both R{sub 2}Fe{sub 17}H{sub x} family compounds. • Hydrogen desorption activation energies have been determined from DSC. • Thermodynamical data are analysed for both heavy (Dy) and light (Nd) rare earth elements in the light of the precise knowledge of the crystal structure. - Abstract: Hydrogen desorption from R{sub 2}Fe{sub 17}H{sub x} (R = Nd and Dy) compounds with x ≤ 5 has been studied using differential scanning calorimetry (DSC). Overall hydrogen binding energies are very similar in both systems regardless their different crystal structures. The heat of hydrogen desorption is 29.2 ± 0.8 kJ mol H{sup −1} for both R{sub 2}Fe{sub 17}H{sub x} family compounds. Desorption activation energies are also very close: 78 ± 8 kJ and 79 ± 4 kJ mol H{sup −1} for Nd and Dy-containing compounds, respectively. The rare earth nature modifies however the local interaction between hydrogen and the intermetallic compound. For Nd, H-atoms occupy two non-equivalent and well-defined energy sites whereas a unique energy site with a broad energy distribution is detected for Dy. This peculiar behavior is discussed in terms of the different structural properties of the light (Nd) and heavy (Dy) rare-earth R{sub 2}Fe{sub 17} compounds.

  20. Hydrogen energy systems studies

    Energy Technology Data Exchange (ETDEWEB)

    Ogden, J.M.; Steinbugler, M.; Kreutz, T. [Princeton Univ., NJ (United States). Center for Energy and Environmental Studies


    In this progress report (covering the period May 1997--May 1998), the authors summarize results from ongoing technical and economic assessments of hydrogen energy systems. Generally, the goal of their research is to illuminate possible pathways leading from present hydrogen markets and technologies toward wide scale use of hydrogen as an energy carrier, highlighting important technologies for RD and D. Over the past year they worked on three projects. From May 1997--November 1997, the authors completed an assessment of hydrogen as a fuel for fuel cell vehicles, as compared to methanol and gasoline. Two other studies were begun in November 1997 and are scheduled for completion in September 1998. The authors are carrying out an assessment of potential supplies and demands for hydrogen energy in the New York City/New Jersey area. The goal of this study is to provide useful data and suggest possible implementation strategies for the New York City/ New Jersey area, as the Hydrogen Program plans demonstrations of hydrogen vehicles and refueling infrastructure. The authors are assessing the implications of CO{sub 2} sequestration for hydrogen energy systems. The goals of this work are (a) to understand the implications of CO{sub 2} sequestration for hydrogen energy system design; (b) to understand the conditions under which CO{sub 2} sequestration might become economically viable; and (c) to understand design issues for future low-CO{sub 2} emitting hydrogen energy systems based on fossil fuels.

  1. Hydrogen energy systems studies

    Energy Technology Data Exchange (ETDEWEB)

    Ogden, J.M.; Steinbugler, M.; Dennis, E. [Princeton Univ., NJ (United States)] [and others


    For several years, researchers at Princeton University`s Center for Energy and Environmental Studies have carried out technical and economic assessments of hydrogen energy systems. Initially, we focussed on the long term potential of renewable hydrogen. More recently we have explored how a transition to renewable hydrogen might begin. The goal of our current work is to identify promising strategies leading from near term hydrogen markets and technologies toward eventual large scale use of renewable hydrogen as an energy carrier. Our approach has been to assess the entire hydrogen energy system from production through end-use considering technical performance, economics, infrastructure and environmental issues. This work is part of the systems analysis activity of the DOE Hydrogen Program. In this paper we first summarize the results of three tasks which were completed during the past year under NREL Contract No. XR-11265-2: in Task 1, we carried out assessments of near term options for supplying hydrogen transportation fuel from natural gas; in Task 2, we assessed the feasibility of using the existing natural gas system with hydrogen and hydrogen blends; and in Task 3, we carried out a study of PEM fuel cells for residential cogeneration applications, a market which might have less stringent cost requirements than transportation. We then give preliminary results for two other tasks which are ongoing under DOE Contract No. DE-FG04-94AL85803: In Task 1 we are assessing the technical options for low cost small scale production of hydrogen from natural gas, considering (a) steam reforming, (b) partial oxidation and (c) autothermal reforming, and in Task 2 we are assessing potential markets for hydrogen in Southern California.

  2. Effects and Mechanisms of Mechanical Activation on Hydrogen Sorption/ Desorption of Nanoscale Lithium Nitrides

    Energy Technology Data Exchange (ETDEWEB)

    Shaw, Leon, L.; Yang, Gary, Z.; Crosby, Kyle; Wwan, Xufei. Zhong, Yang; Markmaitree, Tippawan; Osborn, William; Hu, Jianzhi; Kwak, Ja Hun


    The objective of this project is to investigate and develop novel, mechanically activated, nanoscale Li3N-based and LiBH4-based materials that are able to store and release {approx}10 wt% hydrogen at temperatures near 100 C with a plateau hydrogen pressure of less than 10 bar. Four (4) material systems have been investigated in the course of this project in order to achieve the project objective. These 4 systems are (i) LiNH2+LiH, (ii) LiNH2+MgH2, (iii) LiBH4, and (iv) LiBH4+MgH2. The key findings we have obtained from these 4 systems are summarized below. *The thermodynamic driving forces for LiNH2+LiH and LiBH4 systems are not adequate to enable H2 release at temperatures < 100 C. *Hydrogen release in the solid state for all of the four systems is controlled by diffusion, and thus is a slow process. *LiNH2+MgH2 and LiBH4+MgH2 systems, although possessing proper thermodynamic driving forces to allow for H2 release at temperatures < 100 C, have sluggish reaction kinetics because of their diffusion-controlled rate-limiting steps. *Reducing particles to the nanometer length scale (< 50 nm) can improve the thermodynamic driving force to enable H2 release at near ambient temperature, while simultaneously enhancing the reaction kinetics as well as changing the diffusion-controlled rate-limiting step to gas desorption-controlled rate-limiting step. This phenomenon has been demonstrated with LiBH4 and offers the hope that further work along this direction will make one of the material systems, i.e., LiBH4, LiBH4+MgH2 and LiNH2+MgH2, possess the desired thermodynamic properties and rapid H2 uptake/release kinetics for on-board applications. Many of the findings and knowledge gained from this project have been published in archival refereed journal articles [1-15] and are accessible by general public. Thus, to avoid a bulky final report, the key findings and knowledge gained from this project will be succinctly summarized, particularly for those findings and knowledge

  3. Effect of the calcium halides, CaCl{sub 2} and CaBr{sub 2}, on hydrogen desorption in the Li–Mg–N–H system

    Energy Technology Data Exchange (ETDEWEB)

    Bill, Rachel F. [School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT (United Kingdom); Reed, Daniel; Book, David [School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham B15 2TT (United Kingdom); Anderson, Paul A., E-mail: [School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT (United Kingdom)


    Highlights: • H{sub 2} desorption from 2LiNH{sub 2}–MgH{sub 2}–xCaX{sub 2} (x = 0, 0.1, 0.15; X = Cl, Br) samples studied. • Addition of calcium halides reduced the desorption temperature in all samples. • Peak H{sub 2} release was around 150 °C lower in ball-milled than in hand-ground samples. • The 2LiNH{sub 2}–MgH{sub 2}–0.15CaBr{sub 2} sample showed the lowest peak desorption temperature. • CaBr{sub 2} reduced the activation energy to 78.8 kJ mol{sup −1}, 24% less than the undoped sample. - Abstract: Calcium-halide-doped lithium amide–magnesium hydride samples were prepared both by hand-grinding and ball-milling 2LiNH{sub 2}–MgH{sub 2}–xCaX{sub 2} (x = 0, 0.1, and 0.15; X = Cl or Br). The addition of calcium halides reduced the hydrogen desorption temperature in all samples. The ball-milled undoped sample (2LiNH{sub 2}–MgH{sub 2}) began to desorb hydrogen at around 125 °C and peaked at 170 °C. Hydrogen desorption from the 0.15 mol CaCl{sub 2}-containing sample began ca 30 °C lower than that of the undoped sample and peaked at 150 °C. Both the onset and peak temperatures of the CaBr{sub 2} sample (x = 0.15) were reduced by 15 °C compared to the chloride. Kissinger’s method was used to calculate the effective activation energy (E{sub a}) for the systems: E{sub a} for the 0.15 mol CaCl{sub 2}-containing sample was found to be 91.8 kJ mol{sup −1} and the value for the 0.15 mol CaBr{sub 2}-containing sample was 78.8 kJ mol{sup −1}.

  4. Spatially resolved protein hydrogen exchange measured by matrix-assisted laser desorption ionization in-source decay

    DEFF Research Database (Denmark)

    Rand, Kasper D; Bache, Nicolai; Nedertoft, Morten M


    Mass spectrometry has become a powerful tool for measuring protein hydrogen exchange and thereby reveal the structural dynamics of proteins in solution. Here we describe the successful application of a matrix-assisted laser desorption ionization (MALDI) mass spectrometry approach based on in......-source decay (ISD) to measure spatially resolved amide backbone hydrogen exchange. By irradiating deuterated protein molecules in a crystalline matrix with a high laser fluence, they undergo prompt fragmentation. Spatially resolved deuteration levels are readily obtained by mass analysis of consecutive...... fragment ions. MALDI ISD analysis of deuterated cytochrome c yielded an extensive series of c-fragment ions which originate from cleavage of nearly all N-C(α) bonds (Cys17 to Glu104) allowing for a detailed analysis of the deuterium content of the backbone amides. While hydrogen scrambling can be major...

  5. Hydrogen absorption/desorption properties in the TiCrV based alloys

    Directory of Open Access Journals (Sweden)

    A. Martínez


    Full Text Available Three different Ti-based alloys with bcc structure and Laves phase were studied. The TiCr1.1V0.9, TiCr1.1V0.45Nb0.45 and TiCr1.1V0.9 + 4%Zr7Ni10 alloys were melted in arc furnace under argon atmosphere. The hydrogen absorption capacity was measured by using aparatus type Sievert's. Crystal structures, and the lattice parameters were determined by using X-ray diffraction, XRD. Microestructural analysis was performed by scanning electron microscope, SEM and electron dispersive X-ray, EDS. The hydrogen storage capacity attained a value of 3.6 wt. (% for TiCr1.1V0.9 alloy in a time of 9 minutes, 3.3 wt. (% for TiCr1.1V0.45Nb0.45 alloy in a time of 7 minutes and 3.6 wt. (% TiCr1.1V0.9 + 4%Zr7Ni10 with an increase of the hydrogen absorption kinetics attained in 2 minutes. This indicates that the addition of Nb and 4%Zr7Ni10 to the TiCrV alloy acts as catalysts to accelerate the hydrogen absorption kinetics.

  6. Experimental study on desorption of soluble matter as influenced by cations in static water

    Directory of Open Access Journals (Sweden)

    Wen-sheng XU


    Full Text Available With variation of drainage basin environments, desorption of soluble matter has become one of the significant erosion processes in rivers. It has a considerable impact on flow and sediment transport, as well as processes of river bed deformation and landform evolution throughout a watershed. In this study, considering influences on sediment movement, especially on cohesive sediment transport, Ca2+ and H+ were chosen as characteristic ions of soluble matter, and the total desorption quantity of Ca2+ and pH value when the desorption equilibrium is reached were employed as two indexes representing the desorption of soluble matter. By means of an indoor experiment, desorption of soluble matter as influenced by cations in static water was investigated. The results show that the total desorption quantity of soluble matter increases with the initial cation concentration until a maximum desorption quantity value is obtained and maintained. The total desorption quantity of soluble matter depends on properties of the specific cations in static water, and the stronger the affinity is between the cation and sediment surface, the higher the total desorption quantity will be. Finally, a strong approximate linear relationship between desorption quantities for different kinds of soluble matters was obtained, which means that variation of pH values can accurately reflect the desorption results of soluble matter.

  7. Hydrogen Desorption Properties of Nanocrystalline MgH2-10 wt.% ZrB2 Composite Prepared by Mechanical Alloying

    Directory of Open Access Journals (Sweden)

    Mona Maddah


    Full Text Available Storage of hydrogen is one of the key challenges in developing hydrogen economy. Magnesium hydride (MgH2 is an attractive candidate for solid-state hydrogen storage for on-board applications. In this study, 10 wt.% ZrB2 was co-milled with magnesium hydride at different milling times to produce nanocrystalline composite powder. The effect of milling time and additive on the hydrogen desorption properties of obtained powder was evaluated by thermal analyzer method and compared with pure MgH2. The phase constituents of powder particles were characterized by X-ray diffractometry method. The grain size and lattice strain of β-MgH2 phase were estimated from the broadening of XRD peaks using Williamson–Hall method. The size and morphological changes of powder particles upon mechanical alloying were studied by scanning electron microscopy. XRD analysis showed that the mechanically activated magnesium hydride consisted of β-MgH2, γ-MgH2 and small amount of MgO. It is shown that the addition of ZrB2 to magnesium hydride yields a finer particle size. The thermal analyses results showed that the addition of ZrB2 particle to magnesium hydride and mechanical alloying for 30 h reduced the dehydrogenation temperature of magnesium hydride from 319 °C to 308 °C. This can be attributed to the particle size reduction of magnesium hydride.

  8. Effect of hydrogenation disproportionation conditions on magnetic anisotropy in Nd-Fe-B powder prepared by dynamic hydrogenation disproportionation desorption recombination

    Directory of Open Access Journals (Sweden)

    Masao Yamazaki


    Full Text Available Various anisotropic Nd-Fe-B magnetic powders were prepared by the dynamic hydrogenation disproportionation desorption recombination (d-HDDR treatment with different hydrogenation disproportionation (HD times (tHD. The resulting magnetic properties and microstructural changes were investigated. The magnetic anisotropy was decreased with increasing tHD. In the d-HDDR powders with higher magnetic anisotropy, fine (200–600 nm and coarse (600–1200 nm Nd2Fe14B grains were observed. The coarse Nd2Fe14B grains showed highly crystallographic alignment of the c-axis than fine Nd2Fe14B grains. In the highly anisotropic Nd2Fe14B d-HDDR powder, a large area fraction of lamellar-like structures consisting of NdH2 and α-Fe were observed after HD treatment. Furthermore, the mean diameter of the lamellar-like regions, where lamellar-like structures orientate to the same direction in the HD-treated alloys was close to that of coarse Nd2Fe14B grains after d-HDDR treatment. Thus, the lamellar-like regions were converted into the crystallographically aligned coarse Nd2Fe14B grains during desorption recombination treatment, and magnetic anisotropy is closely related to the volume fraction of lamellar-like regions observed after HD treatment.

  9. Ultra high vacuum high precision low background setup with temperature control for thermal desorption mass spectroscopy (TDA-MS) of hydrogen in metals. (United States)

    Merzlikin, Sergiy V; Borodin, S; Vogel, D; Rohwerder, M


    In this work, a newly developed UHV-based high precision low background setup for hydrogen thermal desorption analysis (TDA) of metallic samples is presented. Using an infrared heating with a low thermal capacity enables a precise control of the temperature and rapid cool down of the measurement chamber. This novel TDA-set up is superior in sensitivity to almost every standard hydrogen analyzer available commercially due to the special design of the measurement chamber, resulting in a very low hydrogen background. No effects of background drift characteristic as for carrier gas based TDA instruments were observed, ensuring linearity and reproducibility of the analysis. This setup will prove to be valuable for detailed investigations of hydrogen trapping sites in steels and other alloys. With a determined limit of detection of 5.9×10(-3)µg g(-1) hydrogen the developed instrument is able to determine extremely low hydrogen amounts even at very low hydrogen desorption rates. This work clearly demonstrates the great potential of ultra-high vacuum thermal desorption mass spectroscopy instrumentation. Copyright © 2015 Elsevier B.V. All rights reserved.

  10. Study of Adsorption and Desorption Performances of Zr-Based Metal–Organic Frameworks Using Paper Spray Mass Spectrometry (United States)

    Wang, Xiaoting; Chen, Ying; Zheng, Yajun


    The dynamic pore systems and high surface areas of flexible metal–organic framework materials make them excellent candidates to be used in different kinds of adsorption processes. However, the adsorption and desorption behaviors of therapeutic drugs on metal–organic frameworks in solution are not fully developed. Here, we systematically investigated the adsorption and desorption behaviors of a typical therapeutic drug, verapamil, over several Zr-based metal–organic frameworks [e.g., Zr-FUM, UiO-66(Zr), UiO-66(Zr)-NH2 and UiO-66(Zr)-2COOH] as well as ZrO2 in an acetonitrile solution by using paper spray mass spectrometry. In contrast to other materials, UiO-66(Zr)-2COOH demonstrated a superior adsorption performance to verapamil due to their strong acid-base and/or hydrogen-bond interactions, and the adsorption process fitted well with the pseudo-second-order kinetic model. As verapamil-adsorbed materials were used for desorption experiments, ZrO2 demonstrated the most favorable desorption performance, whereas UiO-66(Zr)-2COOH yielded the poorest desorption capability. These Zr-based materials had also been coated at the surface with filter papers for the analysis of various drugs and proteins in the process of paper spray mass spectrometry. The results demonstrated that among the studied materials, ZrO2-coated paper gave the most favorable desorption performance as a pure drug solution, whereas the paper from UiO-66(Zr) demonstrated the optimal capability in the analyses of therapeutic drugs in a complex matrix (e.g., blood) and a protein (e.g., myoglobin). PMID:28773131

  11. Comparative analysis of the electroactive area of Pt/C PEMFC electrodes in liquid and solid polymer contact by underpotential hydrogen adsorption/desorption

    Energy Technology Data Exchange (ETDEWEB)

    Chaparro, A.M.; Martin, A.J.; Folgado, M.A.; Gallardo, B. [Dep. de Energia, CIEMAT, Avda. Complutense, 22, 28040 Madrid (Spain); Daza, L. [Dep. de Energia, CIEMAT, Avda. Complutense, 22, 28040 Madrid (Spain); Instituto de Catalisis y Petroleoquimica (CSIC), Marie Curie 2, Campus Cantoblanco, 28049 Madrid (Spain)


    Because of the different experimental conditions found in literature for the measurement of the electroactive area of Pt/C electrodes of proton exchange membrane fuel cells (PEMFC) by means of underpotential hydrogen adsorption (H{sub UPD}) voltammetry, specially concerning sweep rate and temperature, it was found necessary to perform an analysis of these parameters. With this aim, the electroactive area of PEMFC electrodes has been measured by means of H{sub UPD} voltammetry at different sweep rates and temperatures, in liquid electrolyte and solid polymer contact. Both configurations show that H{sub UPD} adsorption and desorption charges are strongly dependent on sweep rate voltage and temperature. The most common behaviour observed is a maximum in H{sub UPD} desorption charge, typically in the 100-10 mV s{sup -1} sweep rate range, whereas H{sub UPD} adsorption charge shows continuous increase with decreasing sweep rate. The decrease of desorption charge at low sweep rates is attributed to adsorbing species related with carbon support reactivity. These processes are also responsible for the increase in desorption H{sub UPD} charge at low sweep rate. At high sweep rate, both adsorption and desorption H{sub UPD} charges decrease due to limiting diffusion of protons through the microporous electrode. As a consequence, it is found that the closest approximation to the real electroactive area (i.e. the area accessible to protons) corresponds to the maximum in the H{sub UPD} desorption charge in the range of 10-100 mV s{sup -1} sweep rate. The influence of measuring temperature is also tested in the range 25 C-80 C. A dependence of the adsorption and desorption hydrogen charges is found, due to thermodynamic and kinetics factors. We observe that the processes competing with hydrogen adsorption, i.e. generation and adsorption of carbon species are enhanced with temperature, so a low measuring temperature is found as most appropriate. (author)

  12. Hydrogen Desorption Properties of Bulk and Nanoconfined LiBH4-NaAlH4

    Directory of Open Access Journals (Sweden)

    Payam Javadian


    Full Text Available Nanoconfinement of 2LiBH4-NaAlH4 into a mesoporous carbon aerogel scaffold with a pore size, BET surface area and total pore volume of Dmax = 30 nm, SBET = 689 m2/g and Vtot = 1.21 mL/g, respectively is investigated. Nanoconfinement of 2LiBH4-NaAlH4 facilitates a reduction in the temperature of the hydrogen release by 132 °C, compared to that of bulk 2LiBH4-NaAlH4 and the onset of hydrogen release is below 100 °C. The reversible hydrogen storage capacity is also significantly improved for the nanoconfined sample, maintaining 83% of the initial hydrogen content after three cycles compared to 47% for that of the bulk sample. During nanoconfinement, LiBH4 and NaAlH4 reacts to form LiAlH4 and NaBH4 and the final dehydrogenation products, obtained at 481 °C are LiH, LiAl, AlB2 and Al. After rehydrogenation of the nanoconfined sample at T = 400 °C and p(H2 = 126 bar, amorphous NaBH4 is recovered along with unreacted LiH, AlB2 and Al and suggests that NaBH4 is the main compound that can reversibly release and uptake hydrogen.

  13. Principles of hydrogen radical mediated peptide/protein fragmentation during matrix-assisted laser desorption/ionization mass spectrometry. (United States)

    Asakawa, Daiki


    Matrix-assisted laser desorption/ionization in-source decay (MALDI-ISD) is a very easy way to obtain large sequence tags and, thereby, reliable identification of peptides and proteins. Recently discovered new matrices have enhanced the MALDI-ISD yield and opened new research avenues. The use of reducing and oxidizing matrices for MALDI-ISD of peptides and proteins favors the production of fragmentation pathways involving "hydrogen-abundant" and "hydrogen-deficient" radical precursors, respectively. Since an oxidizing matrix provides information on peptide/protein sequences complementary to that obtained with a reducing matrix, MALDI-ISD employing both reducing and oxidizing matrices is a potentially useful strategy for de novo peptide sequencing. Moreover, a pseudo-MS(3) method provides sequence information about N- and C-terminus extremities in proteins and allows N- and C-terminal side fragments to be discriminated within the complex MALDI-ISD mass spectrum. The combination of high mass resolution of a Fourier transform-ion cyclotron resonance (FTICR) analyzer and the software suitable for MALDI-ISD facilitates the interpretation of MALDI-ISD mass spectra. A deeper understanding of the MALDI-ISD process is necessary to fully exploit this method. Thus, this review focuses first on the mechanisms underlying MALDI-ISD processes, followed by a discussion of MALDI-ISD applications in the field of proteomics. © 2014 Wiley Periodicals, Inc., Mass Spec Rev 35:535-556, 2016. © 2014 Wiley Periodicals, Inc.

  14. High hydrogen desorption properties of Mg-based nanocomposite at moderate temperatures: The effects of multiple catalysts in situ formed by adding nickel sulfides/graphene (United States)

    Xie, Xiubo; Chen, Ming; Liu, Peng; Shang, Jiaxiang; Liu, Tong


    Nickel sulfides decorated reduced graphene oxide (rGO) has been produced by co-reducing Ni2+ and graphene oxide (GO), and is subsequently ball milled with Mg nanoparticles (NPs) produced by hydrogen plasma metal reaction (HPMR). The nickel sulfides of about 800 nm completely in situ change to MgS, Mg2Ni and Ni multiple catalysts after first hydrogenation/dehydrogenation process at 673 K. The Mg-5wt%NiS/rGO nanocomposite shows the highest hydrogen desorption kinetics and capacity properties, and the catalytic effect order of the additives is NiS/rGO, NiS and rGO. At 573 K, the Mg-NiS/rGO nanocomposite can quickly desorb 3.7 wt% H2 in 10 min and 4.5 wt% H2 in 60 min. The apparent hydrogen absorption and desorption activation energies of the Mg-5wt%NiS/rGO nanocomposite are decreased to 44.47 and 63.02 kJ mol-1, smaller than those of the Mg-5wt%rGO and Mg-5wt%NiS samples. The best hydrogen desorption properties of the Mg-5wt%NiS/rGO nanocomposite can be explained by the synergistic catalytic effects of the highly dispersed MgS, Mg2Ni and Ni catalysts on the rGO sheets, and the more nucleation sites between the catalysts, rGO sheets and Mg matrix.

  15. Investigations in single and multi-component adsorption and desorption of low alkanes in a hydrogen mixture at a carbon adsorbent in view of the rating of alternating pressure systems for hydrogen production. Untersuchungen zur Ein- und Mehrkomponenten- Ad- und Desorption von niedrigen Alkanen im Gemisch mit Wasserstoff an einem Kohlenstoffadsorbens im Hinblick auf die Auslegung von DWA-Anlagen zur Wasserstoffgewinnung

    Energy Technology Data Exchange (ETDEWEB)

    Eichholtz, A.


    The investigations relate to the alternating-pressure adsorption and desorption of the pure gases hydrogen, methane, ethane, and propane, as well as of the binary gas mixtures hydrogen-methane, hydrogen-ethane, methane-ethane and ethane-propane at a carbonated molecular sieve. The cycle duration of such an alternating-pressure process and consequently the size of the separating reactors are determined by the component having the lowest adsorption effect during the adsorption phase, respectively by the one requiring the longest desorption time during the desorption phase. Assuming that the entire process of adsorption will be a very fast one, the break-through times of the components to be separated from a gas mixture at the adsorber exit, and thus the maximum possible cycle duration of the entire process, can be previously calculated by means of an equilibrium-zone model. (PW).

  16. Hydrogen retention in tungsten materials studied by Laser Induced Desorption

    NARCIS (Netherlands)

    Zlobinski, M.; Philipps, V.; Schweer, B.; Huber, A.; M. Reinhart,; Möller, S.; Sergienko, G.; Samm, U.; Hoen, M. H. J. 't; Manhard, A.; Schmid, K.


    Development of methods to characterise the first wall in ITER and future fusion devices without removal of wall tiles is important to support safety assessments for tritium retention and dust production and to understand plasma wall processes in general. Laser based techniques are presently under

  17. Study on the Hydrogen Generation Rules of Coal Oxidation at Low Temperature


    Shao He; Zhou Fubao; Chen Kaiyan; Cheng Jianwei; Melogh, Palu H.


    Based on a hydrogen desorption experiment and a comparative experiment of low-temperature coal oxidation performed prior to and after hydrogen desorption, this paper demonstrates the occurrence of hydrogen adsorption in coal at room temperature and reveals that the hydrogen generated in the process of coal oxidation originates from coal oxidation and desorption. The results show that the hydrogen accumulation generated only by coal oxidation and the hydrogen accumulation generated...

  18. Desorption of plutonium from montmorillonite: An experimental and modeling study (United States)

    Begg, James D.; Zavarin, Mavrik; Kersting, Annie B.


    Desorption of plutonium (Pu) will likely control the extent to which it is transported by mineral colloids. We evaluated the adsorption/desorption behavior of Pu on SWy-1 montmorillonite colloids at pH 4, pH 6, and pH 8 using batch adsorption and flow cell desorption experiments. After 21 days adsorption, Pu(IV) affinity for montmorillonite displayed a pH dependency, with Kd values highest at pH 4 and lowest at pH 8. The pH 8 experiment was further allowed to equilibrate for 6 months and showed an increase in Kd, indicating that true sorption equilibrium was not achieved within the first 21 days. For the desorption experiments, aliquots of the sorption suspensions were placed in a flow cell, and Pu-free solutions were then pumped through the cell for a period of 12 days. Changes in influent solution flow rate were used to investigate the kinetics of Pu desorption and demonstrated that it was rate-limited over the experimental timescales. At the end of the 12-day flow cell experiments, the extent of desorption was again pH dependent, with pH 8 > pH 6 > pH 4. Further, at pH 8, less Pu was desorbed after an adsorption contact time of 6 months than after a contact time of 21 days, consistent with an aging of Pu on the clay surface. A conceptual model for Pu adsorption/desorption that incorporated known surface-mediated Pu redox reactions was used to fit the experimental data. The resulting rate constants indicated processes occurring on timescales of months and even years which may, in part, explain observations of clay colloid-facilitated Pu transport on decadal timescales. Importantly, however, our results also imply that migration of Pu adsorbed to montmorillonite colloids at long (50-100 year) timescales under oxic conditions may not be possible without considering additional phenomena, such as co-precipitation.

  19. Isotope tracer study of hydrogen spillover on carbon-based adsorbents for hydrogen storage. (United States)

    Lachawiec, Anthony J; Yang, Ralph T


    A composite material comprising platinum nanoparticles supported on molecular sieve templated carbon was synthesized and found to adsorb 1.35 wt % hydrogen at 298 K and 100 atm. The isosteric heat of adsorption for the material at low coverage was approximately 14 kJ/mol, and it approached a value of 10.6 kJ/mol as coverage increased for pressures at and above 1 atm. The increase in capacity is attributed to spillover, which is observed with the use of isotopic tracer TPD. IRMOF-8 bridged to Pt/C, a material known to exhibit hydrogen spillover at room temperature, was also studied with the hydrogen-deuterium scrambling reaction for comparison. The isotherms were reversible. For desorption, sequential doses of H2 and D2 at room temperature and subsequent TPD yield product distributions that are strong indicators of the surface diffusion controlled reverse spillover process.

  20. Electrocatalytic activity of a mononuclear yttrium(III)–methyl orange complex and Y{sub 2}O{sub 2}SO{sub 4} nanoparticles for adsorption/desorption of hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Shafaie, Fahimeh [Department of Chemistry, Isfahan University of Technology, Isfahan, 84156-83111 (Iran, Islamic Republic of); Hadadzadeh, Hassan, E-mail: [Department of Chemistry, Isfahan University of Technology, Isfahan, 84156-83111 (Iran, Islamic Republic of); Behnamfar, Mohammad Taghi [Department of Chemistry, Isfahan University of Technology, Isfahan, 84156-83111 (Iran, Islamic Republic of); Rudbari, Hadi Amiri [Faculty of Chemistry, University of Isfahan, Isfahan, 81746-73441 (Iran, Islamic Republic of)


    A new mononuclear yttrium(III) complex, [Y(MO){sub 3}(DMF){sub 3}(H{sub 2}O){sub 2}] (where MO{sup –} is methyl orange anion (4-[(4-dimethylamino)phenyldiazenyl]benzenesulfonate)), was synthesized in an aqueous solution. The complex was characterized by elemental analysis, UV/Vis, FT-IR, and single-crystal X-ray crystallography. The yttrium oxysulfate nanoparticles (Y{sub 2}O{sub 2}SO{sub 4}) were then prepared by calcination of [Y(MO){sub 3}(DMF){sub 3}(H{sub 2}O){sub 2}]. The obtained nanoparticles were characterized by FT-IR, X-ray diffraction analysis (XRD), and field-emission scanning electron microscopy (FE-SEM). The hydrogen adsorption/desorption (H{sub ads}/H{sub des}) behavior of the Y(III) complex and Y{sub 2}O{sub 2}SO{sub 4} nanoparticles was studied at a carbon paste electrode (CPE) in H{sub 2}SO{sub 4} by cyclic voltammetry (CV). The recorded voltammograms exhibited a pair of peaks corresponding to the adsorption/desorption of hydrogen for the Y(III) complex and Y{sub 2}O{sub 2}SO{sub 4} nanoparticles. The results show a reversible hydrogen adsorption/desorption reaction for both compounds. The voltammograms of the nanoparticles indicate an excellent cycling stability for the adsorption/desorption of hydrogen. In addition, the linear sweep voltammetry (LSV) technique was used to investigate the electrocatalytic activity of both compounds for the hydrogen adsorption reaction. The linear voltammograms of both compounds demonstrate the excellent electrocatalytic activity for the hydrogen adsorption reaction. - Highlights: • Preparation of a new Y(III) complex and Y{sub 2}O{sub 2}SO{sub 4} nanoparticles. • Investigation of the H{sub ads}/H{sub des} reaction for both compounds by voltammetry. • Observation of two peaks corresponding to the H{sub ads}/H{sub des} in both compounds. • An excellent cycling stability for the nanoparticles in H{sub 2}SO{sub 4}.

  1. Hydrogen Storage in Magnesium Clusters: Quantum Chemical Study

    NARCIS (Netherlands)

    Wagemans, R.W.P.; van Lenthe, J.H.|info:eu-repo/dai/nl/068417942; de Jongh, P.E.|info:eu-repo/dai/nl/186125372; van Dillen, A.J.|info:eu-repo/dai/nl/111157625; de Jong, K.P.|info:eu-repo/dai/nl/06885580X


    Magnesium hydride is cheap and contains 7.7 wt % hydrogen, making it one of the most attractive hydrogen storage materials. However, thermodynamics dictate that hydrogen desorption from bulk magnesium hydride only takes place at or above 300 degrees C, which is a major impediment for practical

  2. Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations

    Directory of Open Access Journals (Sweden)

    Tanveer Hussain


    Full Text Available This study deals with the investigations of structural, electronic and thermodynamic properties of MgH2 doped with selected transition metals (TMs by means of hybrid density functional theory (PBE0. On the structural side, the calculated lattice parameters and equilibrium volumes increase in case of Sc, Zr and Y opposite to all the other dopants indicating volumetrically increased hydrogen density. Except Fe, all the dopants improve the kinetics of MgH2 by reducing the heat of adsorption with Cu, Nb, Ni and V proving more efficient than others studied TM’s. The electronic properties have been studied by density of states and correlated with hydrogen adsorption energies.

  3. Characterization of hydrogen species on metal-oxide surfaces by electron-stimulated desorption: TiO/sub 2/ and SrTiO/sub 3/*

    Energy Technology Data Exchange (ETDEWEB)

    Knotek, M.L.


    The hydrogen species on TiO/sub 2/ and SrTiO/sub 3/ have been characterized using the site specificity of electron-excited Auger Stimulated Desorption (ASD). Hydrogen is found to be bonded to surface Ti's in hydride-type bonds, to subsurface or bridgebonded O's in a hydroxyl-like bond, or be part of a surface hydroxyl. On SrTiO/sub 3/ the Ti-H and surface OH species are also found plus a high density of Sr-H and very little Sr-OH bonding. The general features of ASD, both electron- and photon-excited, are discussed.

  4. Thermal desorption of methanol in hot cores. Study with a quartz crystal microbalance (United States)

    Luna, Ramón; Satorre, Miguel Ángel; Domingo, Manuel; Millán, Carlos; Luna-Ferrándiz, Ramón; Gisbert, Georgina; Santonja, Carmina


    The desorption process of methanol in the hot cores of massive young stars is addressed in this work. The study of pure methanol ice and when it is mixed or layered with water allows a better understanding of the physical and chemical processes which could have occurred during the formation of methanol and it is possible to infer the range of temperatures within which methanol can be found in the gas phase in these scenarios. The goal of this study was to model the desorption process of methanol as pure ice and mixed or layered with water under the conditions present in the early stages of hot cores whichcharacterize young star formation. The simulations of desorption of methanol, when it stands alone, performed in this work were compared to the values obtained by other authors to validate the method presented. In this work, the desorption of a water:methanol mixture under astrophysical conditions is also simulated. The theoretical results obtained for layered mixtures match with the temperatures at which an increase of the presence of methanol in the gas phase is detected when young massive mass stars are observed. This study has been performed using the frequency variation of a quartz crystal microbalance which provides a direct measure of the desorbing molecules during the experiments. This process was modelled using the Polanyi-Wigner equation and applied to astrophysical scenarios.


    Energy Technology Data Exchange (ETDEWEB)

    Shanahan, K; Jeffrey Holder, J


    Six new samples of tritium-aged bulk titanium have been examined by thermal desorption and isotope exchange chemistry. The discovery of a lower temperature hydrogen desorption state in these materials, previously reported, has been confirmed in one of the new samples. The helium release of the samples shows the more severe effects obtained from longer aging periods, i.e. higher initial He/M ratios. Several of the more aged samples were spontaneously releasing helium. Part I will discuss the new results on the new lower temperature hydrogen desorption state found in one more extensively studied sample. Part II will discuss the hydrogen/helium release behavior of the remaining samples.

  6. An infrared measurement of chemical desorption from interstellar ice analogues (United States)

    Oba, Y.; Tomaru, T.; Lamberts, T.; Kouchi, A.; Watanabe, N.


    In molecular clouds at temperatures as low as 10 K, all species except hydrogen and helium should be locked in the heterogeneous ice on dust grain surfaces. Nevertheless, astronomical observations have detected over 150 different species in the gas phase in these clouds. The mechanism by which molecules are released from the dust surface below thermal desorption temperatures to be detectable in the gas phase is crucial for understanding the chemical evolution in such cold clouds. Chemical desorption, caused by the excess energy of an exothermic reaction, was first proposed as a key molecular release mechanism almost 50 years ago1. Chemical desorption can, in principle, take place at any temperature, even below the thermal desorption temperature. Therefore, astrochemical network models commonly include this process2,3. Although there have been a few previous experimental efforts4-6, no infrared measurement of the surface (which has a strong advantage to quantify chemical desorption) has been performed. Here, we report the first infrared in situ measurement of chemical desorption during the reactions H + H2S → HS + H2 (reaction 1) and HS + H → H2S (reaction 2), which are key to interstellar sulphur chemistry2,3. The present study clearly demonstrates that chemical desorption is a more efficient process for releasing H2S into the gas phase than was previously believed. The obtained effective cross-section for chemical desorption indicates that the chemical desorption rate exceeds the photodesorption rate in typical interstellar environments.

  7. Testosterone sorption and desorption: Effects of soil particle size

    Energy Technology Data Exchange (ETDEWEB)

    Qi, Yong, E-mail: [Civil Engineering Dept., University of Nebraska-Lincoln at Omaha Campus, Omaha, NE 68182 (United States); Zhang, Tian C. [Civil Engineering Dept., University of Nebraska-Lincoln at Omaha Campus, Omaha, NE 68182 (United States); Ren, Yongzheng [School of Environmental Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074 (China)


    Graphical abstract: - Highlights: • Smaller soil particles have higher sorption and lower desorption rates. • The sorption capacity ranks as clay > silt > sand. • Small particles like clays have less potential for desorption. • Colloids (clays) have high potential to facilitate the transport of hormones in soil–water environments. - Abstract: Soils contain a wide range of particles of different diameters with different mobility during rainfall events. Effects of soil particles on sorption and desorption behaviors of steroid hormones have not been investigated. In this study, wet sieve washing and repeated sedimentation methods were used to fractionate the soils into five ranges. The sorption and desorption properties and related mechanisms of testosterone in batch reactors filled with fractionated soil particles were evaluated. Results of sorption and desorption kinetics indicate that small soil particles have higher sorption and lower desorption rates than that of big ones. Thermodynamic results show the sorption processes are spontaneous and exothermal. The sorption capacity ranks as clay > silt > sand, depending mainly on specific surface area and surface functional groups. The urea control test shows that hydrogen bonding contributes to testosterone sorption onto clay and silt but not on sand. Desorption tests indicate sorption is 36–65% irreversible from clay to sand. Clays have highest desorption hysteresis among these five soil fractions, indicating small particles like clays have less potential for desorption. The results provide indirect evidence on the colloid (clay)-facilitated transport of hormones (micro-pollutants) in soil environments.

  8. Hydrogen sorption and desorption properties of Pd-alloys and steels investigated by electrochemical methods and mass spectrometry

    NARCIS (Netherlands)

    Uluc, A.V.


    Although it has been more than a century since the first known hydrogen embrittlement case was reported, the fundamental question regarding its mechanism is still open to debate. Understanding the hydrogen-metal interactions is of great importance in tailoring microstructures that will have


    Directory of Open Access Journals (Sweden)

    T. Lupascu


    Full Text Available The process of the hydrogen sulfide removal from the underground water of the Hancesti town has been investigated. By oxygen bubbling through the water containing hydrogen sulfide, from the Hancesti well tube, sulfur is deposited in the porous structure of studied catalysts, which decreases their catalytic activity. Concomitantly, the process of adsorption / oxidation of hydrogen sulfide to sulfate take place. The kinetic research of the hydrogen sulfide removal from the Hancesti underground water, after its treatment by hydrogen peroxide, proves greater efficiency than in the case of modified carbonic adsorbents. As a result of used treatment, hydrogen sulfide is completely oxidized to sulfates

  10. A study of the desorption isotherms of lentils

    Directory of Open Access Journals (Sweden)

    M.A.S. Barrozo


    Full Text Available The aim of this work was to analyze the main equilibrium equations used for grains to find the best way to represent the equilibrium conditions between lentil and air. The experimental study was based on the static method using saturated salt solutions. We developed criteria for distinguish between some existing equations used for grains. To distinguishing between these equations we explored some nonlinearity measures. The results obtained showed that the Halsey modified equation was the best model in terms of nonsignificance for bias and nonlinearity measures.

  11. Sorption and desorption studies of chromium(VI) from nonviable cyanobacterium Nostoc muscorum biomass

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, V.K. [Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee 247667 (India)], E-mail:; Rastogi, A. [Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee 247667 (India)


    This communication presents results pertaining to the sorptive and desorptive studies carried out on chromium(VI) removal onto nonviable freshwater cyanobacterium (Nostoc muscorum) biomass. Influence of varying the conditions for removal of chromium(VI), such as the pH of aqueous solution, the dosage of biosorbent, the contact time with the biosorbent, the temperature for the removal of chromium, the effect of light metal ions and the adsorption-desorption studies were investigated. Sorption interaction of chromium on to cyanobacterial species obeyed both the first and the second-order rate equation and the experimental data showed good fit with both the Langmuir and freundlich adsorption isotherm models. The maximum adsorption capacity was 22.92 mg/g at 25 {sup o}C and pH 3.0. The adsorption process was endothermic and the values of thermodynamic parameters of the process were calculated. Various properties of the cyanobacterium, as adsorbent, explored in the characterization part were chemical composition of the adsorbent, surface area calculation by BET method and surface functionality by FTIR. Sorption-desorption of chromium into inorganic solutions and distilled water were observed and this indicated the biosorbent could be regenerated using 0.1 M HNO{sub 3} and EDTA with upto 80% recovery. The biosorbents were reused in five biosorption-desorption cycles without a significant loss in biosorption capacity. Thus, this study demonstrated that the cyanobacterial biomass N. muscorum could be used as an efficient biosorbent for the treatment of chromium(VI) bearing wastewater.



    T. Lupascu; M. Ciobanu; V. Botan; T. Gromovoy; S. Cibotaru


    The process of the hydrogen sulfide removal from the underground water of the Hancesti town has been investigated. By oxygen bubbling through the water containing hydrogen sulfide, from the Hancesti well tube, sulfur is deposited in the porous structure of studied catalysts, which decreases their catalytic activity. Concomitantly, the process of adsorption / oxidation of hydrogen sulfide to sulfate take place. The kinetic research of the hydrogen sulfide removal from the Hancesti underground ...


    African Journals Online (AJOL)

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    Hydrogen. (H2). Figure 1. Drawings of molecules contained in the chemical systems studied. During the hydrogenation process of each molecule, one atom of the hydrogen molecule is turned to the oxygen atom O of the adsorbed molecule. At the beginning of process, the distance of OH between those both atoms was 10 ...

  14. The Sorption/Desorption Behavior of Uranium in Transport Studies Using Yucca Mountain Alluvium

    Energy Technology Data Exchange (ETDEWEB)

    Scism, Cynthia D. [Univ. of New Mexico, Albuquerque, NM (United States)


    Yucca Mountain, Nevada is the proposed site of a geologic repository for the disposal of spent nuclear fuel and high-level radioactive waste in the United States. In the event repository engineered barriers fail, the saturated alluvium located south of Yucca Mountain is expected to serve as a natural barrier to the migration of radionuclides to the accessible environment. The purpose of this study is to improve the characterization of uranium retardation in the saturated zone at Yucca Mountain to support refinement of an assessment model. The distribution of uranium desorption rates from alluvium obtained from Nye County bore holes EWDP-19IM1, EWDP-10SA, EWDP-22SA were studied to address inconsistencies between results from batch sorption and column transport experiments. The alluvium and groundwater were characterized to better understand the underlying mechanisms of the observed behavior. Desorption rate constants were obtained using an activity based mass balance equation and column desorption experiments were analyzed using a mathematical model utilizing multiple sorption sites with different first-order forward and reverse reaction rates. The uranium desorption rate constants decreased over time, suggesting that the alluvium has multiple types of active sorption sites with different affinities for uranium. While a significant fraction of the initially sorbed uranium desorbed from the alluvium quite rapidly, a roughly equivalent amount remained sorbed after several months of testing. The information obtained through this research suggests that uranium may experience greater effective retardation in the alluvium than simple batch sorption experiments would suggest. Electron Probe Microanalysis shows that uranium is associated with both clay minerals and iron oxides after sorption to alluvial material. These results provide further evidence that the alluvium contains multiple sorption sites for uranium.

  15. Experimental and theoretical investigation of Fe-catalysis phenomenon in hydrogen thermal desorption from hydrocarbon plasma-discharge films from T-10 tokama (United States)

    Stankevich, Vladimir G.; Sukhanov, Leonid P.; Svechnikov, Nicolay Yu.; Lebedev, Alexey M.; Menshikov, Kostantin A.; Kolbasov, Boris N.


    Investigations of the effect of Fe impurities on D2 thermal desorption (TD) from homogeneous CDx films (x ˜ 0.5) formed in the D-plasma discharge of the T-10 tokamak were carried out. The experimental TD spectra of the films showed two groups of peaks at 650-850 K and 900-1000 K for two adsorption states. The main result of the iron catalysis effect consists in the shift of the high-temperature peak by -24 K and in the increase in the fraction of the weakly bonded adsorption states. To describe the effect of iron impurities on TD of hydrogen isotopes, a structural cluster model based on the interaction of the Fe+ ion with the 1,3-C6H8 molecule was proposed. The potential energy surfaces of chemical reactions with the H2 elimination were calculated using ab initio methods of quantum chemistry. It was established that the activation barrier of hydrogen TD is reduced by about 1 eV due to the interaction of the Fe+ ion with the π-subsystem of the 1,3-C6H8 molecule leading to a redistribution of the double bonds along the carbon system. Contribution to the topical issue "Plasma Sources and Plasma Processes (PSPP)"", edited by Luis Lemos Alves, Thierry Belmonte and Tiberiu Minea

  16. Processes for desorption from LiAlO sub 2 treated with H sub 2 as studied by temperature programmed desorption

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, A.K.


    The energetics and kinetics of the evolution of H{sub 2}O and H{sub 2} from LiAlO{sub 2} are being studied by the temperature programmed desorption technique. The concentrations of H{sub 2}, H{sub 2}O, N{sub 2}, and O{sub 2} in a helium stream during a temperature ramp are measured simultaneously with a mass spectrometer. Blank experiments with an empty sample tube showed that square wave spikes of H{sub 2} introduced into the helium gas stream were severely distorted by reaction with the tube walls. The tube could be stabilized, however, by sufficiently prolonged heat treatment with H{sub 2} so that H{sub 2} peaks would not be distorted up to approximately 923 K(650{degree}C). The amount of H{sub 2}adsorption/desorption is small compared to the amount of H{sub 2}O adsorption/desorption. After prolonged treatment with helium containing 990 ppm H{sub 2} at 400{degree}C, H{sub 2}O evolution into the He-H{sub 2} stream was observed during 473 to 1023 K (200 to 750{degree}C) ramps at rates of 2 or 5.6 K/min. The different peak shapes reflecting this process were deconvoluted to show that they are composites of only 2 or 3 reproducible processes. The activation energies and pre-exponential terms was evaluated. The different behavior originates in the differences among different surface sites for adsorption. The interpretation of higher temperature peaks (above 873 K (650{degree}C)) must still consider the possibility of contributions from interactions with steel walls. It was found that H{sub 2} enhances evolution of N{sub 2} from the steel. 1 tab., 6 figs., 11 refs.

  17. Deuterium desorption from tungsten using laser heating

    Directory of Open Access Journals (Sweden)

    J.H. Yu


    Full Text Available Retention and desorption of hydrogenic species need to be accurately modeled to predict the tritium inventory of next generation fusion devices, which is needed both for tritium fuel recovery and for tritium safety concerns. In this paper, experiments on thermal desorption of deuterium from intrinsic polycrystalline tungsten defects using laser heating are compared to TMAP-7 modeling. The samples during deuterium plasma exposure were at a temperature of 373K for this benchmark study with ion fluence of 0.7–1.0 ×1024Dm−2. Following plasma exposure, a fiber laser (λ= 1100nm heated the samples to peak surface temperatures ranging from ∼500 to 1400K with pulse widths from 10ms to 1s, and 1 to 10 pulses applied to each sample. The remaining deuterium retention was measured using temperature programmed desorption (TPD. Results show that > 95% of deuterium is desorbed when the peak surface temperature reached ∼950K for > 1s. TMAP-7 is used to predict deuterium desorption from tungsten for a range of surface temperatures and heating durations, and is compared to previous work on desorption from beryllium codeposits.

  18. Comparative studies of H absorption/desorption kinetics and evaporation of liquid lithium in different porous systems and free surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Oyarzabal, E., E-mail: [Ass. Euratom-Ciemat, Av. Complutense 22, 28040 Madrid (Spain); Calle de Guzmán el Bueno, 133, 28003 Madrid (Spain); Martín-Rojo, A.B. [Ass. Euratom-Ciemat, Av. Complutense 22, 28040 Madrid (Spain); Calle de Guzmán el Bueno, 133, 28003 Madrid (Spain); Tabarés, F.L. [Ass. Euratom-Ciemat, Av. Complutense 22, 28040 Madrid (Spain)


    In the present work, a study of the two most relevant properties of liquid lithium with respect to its suitability as a Plasma Facing Component (PFC) element in a Reactor, namely, its evaporation rate and the uptake/release of hydrogen, eventually leading to the formation of a stable hydride was carried out for Li in different porous systems and Li as a free surface. These properties were characterized in a temperature range of 200–500 °C. The H{sub 2} absorption kinetics at low pressure (<1torr) were measured for the different studied porous systems and then outgassed. Particle balance and chemical analysis were used to assess the retention properties of lithium for each case. Thermal Desorption Spectroscopy (TDS) analysis was used for the assessment of possible hydride formation. Evaporation rates were determined by using a Quartz Microbalance (QMB). A significant reduction of the evaporation rate was observed when Li was trapped in a microstructure of sintered stainless steel with a characteristic porous size of 5–10 μm. On the other hand, a negligible rate of H{sub 2} uptake was found at temperatures above 500 °C in all cases.

  19. Arsenic Adsorption and Desorption by Drinking Water Treatment Residuals: Incubation Studies (United States)

    Vandanapu, V.; Sarkar, D.; Datta, R.; Makris, K.


    Arsenic (As) has been used for a long time in agricultural practices, primarily to control pests and noxious weeds. In many cases, the indiscriminate usage of toxic arsenical compounds has left a legacy of contaminated soils. Recent awareness of the toxicity of As at much lower concentrations than previously deemed to be dangerous has led to increased interest in the environmental chemistry of As. The immediate challenge, as perceived by various regulatory bodies is to develop a cost-effective, reliable and environmentally sound approach to cleaning up such contaminated soils. In-situ immobilization technologies are an attractive alternative to conventional remediation methods. One of the most interesting of these in-situ techniques is the use of Water Treatment Residuals (WTRs). The WTRs are by-products of drinking water purification processes and generally contain sediments, organic carbon, and Al/Fe oxides. The oxides are typically amorphous (with very high specific surface area) and have tremendous affinity for oxyanions (e.g., arsenate), due to their high positive surface charge. Recent studies conducted by our group have suggested that WTRs retain As and decrease arsenic mobility. However, a better understanding of As adsorption/desorption by WTRs is necessary for effective implementation of appropriate in-situ remedial strategies. Hence, the present study examines the potential use of WTRs (Al-WTR and Fe-WTR) as adsorbents for the removal of arsenate in solutions. Furthermore, it investigates the extent of desorption of the pre-adsorbed arsenate onto the WTR surfaces. Effects of various key parameters, such as solid solution ratio, equilibration time and arsenic concentration were examined to achieve the optimized conditions for arsenate adsorption. Preliminary batch adsorption experiments showed the optimum equilibration time to be 24 h and the solid/solution ratio to be 1:5 for arsenate adsorption. Sorption data has been evaluated using both Langmuir and

  20. Electric field dependent structural and vibrational properties of the Si(100)-H(2 x 1) surface and its implications for STM induced hydrogen desorption

    DEFF Research Database (Denmark)

    Stokbro, Kurt


    We report a first principles study of the structure and the vibrational properties of the Si(100)-H(2 x 1) surface in an electric field. The calculated vibrational parameters are used to model the vibrational modes in the presence of the electric field corresponding to a realistic scanning...... at room temperature). We calculate the implications for current induced desorption of H using a recently developed first principles model of electron inelastic scattering. The calculations show that inelastic scattering events with energy transfer n (h) over bar omega, where n>1, play an important role...

  1. Site-specific binding of a water molecule to the sulfa drugs sulfamethoxazole and sulfisoxazole: a laser-desorption isomer-specific UV and IR study. (United States)

    Uhlemann, Thomas; Seidel, Sebastian; Müller, Christian W


    To determine the preferred water molecule binding sites of the polybasic sulfa drugs sulfamethoxazole (SMX) and sulfisoxazole (SIX), we have studied their monomers and monohydrated complexes through laser-desorption conformer-specific UV and IR spectroscopy. Both the SMX and SIX monomer adopt a single conformer in the molecular beam. On the basis of their conformer-specific IR spectra in the NH stretch region, these conformers were assigned to the SMX and SIX global minimum structures, both exhibiting a staggered sulfonamide group and an intramolecular C-HO[double bond, length as m-dash]S hydrogen bond. The SMX-H 2 O and SIX-H 2 O complexes each adopt a single isomer in the molecular beam. Their isomeric structures were determined based on their isomer-specific IR spectra in the NH/OH stretch region. Quantum Theory of Atoms in Molecules analysis of the calculated electron densities revealed that in the SMX-H 2 O complex the water molecule donates an O-HN hydrogen bond to the heterocycle nitrogen atom and accepts an N-HO hydrogen bond from the sulfonamide NH group. In the SIX-H 2 O complex, however, the water molecule does not bind to the heterocycle but instead donates an O-HO[double bond, length as m-dash]S hydrogen bond to the sulfonamide group and accepts an N-HO hydrogen bond from the sulfonamide NH group. Both water complexes are additionally stabilized by a C ph -HOH 2 hydrogen bond. Interacting Quantum Atoms analysis suggests that all intermolecular hydrogen bonds are dominated by the short-range exchange-correlation contribution.

  2. Insight to the Thermal Decomposition and Hydrogen Desorption Behaviors of NaNH2-NaBH4 Hydrogen Storage Composite. (United States)

    Pei, Ziwei; Bai, Ying; Wang, Yue; Wu, Feng; Wu, Chuan


    The lightweight compound material NaNH2-NaBH4 is regarded as a promising hydrogen storage composite due to the high hydrogen density. Mechanical ball milling was employed to synthesize the composite NaNH2-NaBH4 (2/1 molar ratio), and the samples were investigated utilizing thermogravimetric-differential thermal analysis-mass spectroscopy (TG-DTA-MS), X-ray diffraction (XRD), and Fourier transform infrared spectroscopy (FTIR) analyses. The full-spectrum test (range of the ratio of mass to charge: 0-200) shows that the released gaseous species contain H2, NH3, B2H6, and N2 in the heating process from room temperature to 400 °C, and possibly the impurity gas B6H12 also exists. The TG/DTA analyses show that the composite NaNH2-NaBH4 (2/1 molar ratio) is conductive to generate hydrogen so that the dehydrogenation process can be finished before 400 °C. Moreover, the thermal decomposition process from 200 to 400 °C involves two-step dehydrogenation reactions: (1) Na3(NH2)2BH4 hydride decomposes into Na3BN2 and H2 (200-350 °C); (2) remaining Na3(NH2)2BH4 reacts with NaBH4 and Na3BN2, generating Na, BN, NH3, N2, and H2 (350-400 °C). The better mechanism understanding of the thermal decomposition pathway lays a foundation for tailoring the hydrogen storage performance of the composite complex hydrides system.

  3. Study of the mechanisms of heavy-ion induced desorption on accelerator-relevant materials; Untersuchung der Mechanismen schwerioneninduzierter Desorption an beschleunigerrelevanten Materialien

    Energy Technology Data Exchange (ETDEWEB)

    Bender, Markus


    The ion beam loss induced desorption is a performance limitation for low charge state heavy ion accelerators. If charge exchanged projectile ions get lost onto the beam pipe, desorption of gas is stimulated resulting in a pressure increase inside of the synchrotron and thus, a dramatically reduction of the beam life time. To minimize the amount of desorbed gas an experimental program has been started to measure the desorption yields (released gas molecules per incident ion) of various materials and different projectile ions. The present work is a contribution to the understanding of the physical processes behind the ion beam loss induced desorption. The yield measurements by the pressure rise method have been combined for the rst time with in situ ion beam analysis technologies such as ERDA and RBS. With this unique method the desorption behavior of a sample can be correlated to its surface and bulk properties. The performed experiments with 1,4 MeV/u Xenon-Ions show that the ion induced desorption is mainly a surface effect. Sputtered oxide layers or impurities do not contribute to the desorbed gas significantly. Nevertheless bulk properties play an important role in the desorption strength. Pure metallic samples desorb less gas than isolating materials under swift heavy ion irradiation. From the experimental results it was possible to estimate the desorption yields of various materials under ion bombardment by means of an extended inelastic thermal-spike-model. The extension is the combination of the thermal-spike's temperature map with thermal desorption. Within this model the ion induced desorption can be regarded as the release of adsorbates from a transient overheated spot on the samples surface around the ion impact. Finally a copper substrate with a gold coated surface was developed and proposed as a suitable material for a beam loss collimator with minimum desorption to ensure the performance of GSI's SIS18 in high current beam operation. (orig.)

  4. Hydrogen energy systems studies. Final technical report

    Energy Technology Data Exchange (ETDEWEB)

    Ogden, J.M.; Kreutz, T.; Kartha, S.; Iwan, L.


    The results of previous studies suggest that the use of hydrogen from natural gas might be an important first step toward a hydrogen economy based on renewables. Because of infrastructure considerations (the difficulty and cost of storing, transmitting and distributing hydrogen), hydrogen produced from natural gas at the end-user`s site could be a key feature in the early development of hydrogen energy systems. In the first chapter of this report, the authors assess the technical and economic prospects for small scale technologies for producing hydrogen from natural gas (steam reformers, autothermal reformers and partial oxidation systems), addressing the following questions: (1) What are the performance, cost and emissions of small scale steam reformer technology now on the market? How does this compare to partial oxidation and autothermal systems? (2) How do the performance and cost of reformer technologies depend on scale? What critical technologies limit cost and performance of small scale hydrogen production systems? What are the prospects for potential cost reductions and performance improvements as these technologies advance? (3) How would reductions in the reformer capital cost impact the delivered cost of hydrogen transportation fuel? In the second chapter of this report the authors estimate the potential demand for hydrogen transportation fuel in Southern California.


    Directory of Open Access Journals (Sweden)



    Full Text Available Spent resin waste containing a high concentration of 14C radionuclide cannot be disposed of directly. A fundamental study on selective 14C stripping, especially from the IRN-150 mixed bed resin, was carried out. In single ion-exchange equilibrium isotherm experiments, the ion adsorption capacity of the fresh resin for non-radioactive HCO3− ion, as the chemical form of 14C, was evaluated as 11mg-C/g-resin. Adsorption affinity of anions to the resin was derived in order of NO3− > HCO3− ≥ H2PO4−. Thus the competitive adsorption affinity of NO3− ion in binary systems appeared far higher than that of HCO3− or H2PO4−, and the selective desorption of HCO3− from the resin was very effective. On one hand, the affinity of Co2+ and Cs+ for the resin remained relatively higher than that of other cations in the same stripping solution. Desorption of Cs+ was minimized when the summation of the metal ions in the spent resin and the other cations in solution was near saturation and the pH value was maintained above 4.5. Among the various solutions tested, from the view-point of the simple second waste process, NH4H2PO4 solution was preferable for the stripping of 14C from the spent resin.

  6. Studies in Composing Hydrogen Atom Wavefunctions

    DEFF Research Database (Denmark)

    Putnam, Lance Jonathan; Kuchera-Morin, JoAnn; Peliti, Luca


    We present our studies in composing elementary wavefunctions of a hydrogen-like atom and identify several relationships between physical phenomena and musical composition that helped guide the process. The hydrogen-like atom accurately describes some of the fundamental quantum mechanical phenomen...

  7. Studies on adsorption-desorption of xenon on surface of BC-404 plastic scintillator based on soaking method (United States)

    Yongchun, Xiang; Tieshuan, Fan; Chuanfei, Zhang; Fei, Luo; Qian, Wang; Rende, Ze; Qingpei, Xiang


    The phoswich coincidence detector is used to verify the CTBT treaty by measuring radioxenon and as such needs to possess high detection sensitivity. However, residual xenon adsorbed onto the surface of β detectors greatly influences subsequent measurements of weak samples. In this study, we investigate the adsorption-desorption behavior of xenon on BC-404 scintillator surfaces with different coating thicknesses using the soaking method. The results present the desorption behavior of xenon on a BC-404 surface for the first time. The calculated adsorption capacity for an uncoated surface is consistent with that from previous studies. However, due to factors such as limitations in coating technology, the effectiveness of coating on reducing the ;memory effect; of the detector was poor. The proposed method is suitable for studying the adsorption-desorption behavior of gases on solid surfaces due to its simplicity and flexibility.

  8. Liquefaction chemistry and kinetics: Hydrogen utilization studies

    Energy Technology Data Exchange (ETDEWEB)

    Rothenberger, K.S.; Warzinski, R.P.; Cugini, A.V. [Pittsburgh Energy Technology Center, PA (United States)] [and others


    The objectives of this project are to investigate the chemistry and kinetics that occur in the initial stages of coal liquefaction and to determine the effects of hydrogen pressure, catalyst activity, and solvent type on the quantity and quality of the products produced. The project comprises three tasks: (1) preconversion chemistry and kinetics, (2) hydrogen utilization studies, and (3) assessment of kinetic models for liquefaction. The hydrogen utilization studies work will be the main topic of this report. However, the other tasks are briefly described.

  9. Development of a time-of-flight mass spectrometer for ion desorption studies at HiSOR

    CERN Document Server

    Fujii, K; Nakashima, Y; Waki, S; Sardar, S A; Yasui, Y; Wada, S I; Sekitani, T; Tanaka, K


    We have developed a time-of-flight mass spectrometer which is now under operation at HiSOR storage ring for research of photon stimulated ion desorption (PSID). The employment of the pulsed high voltage method as a trigger allowed us to perform the investigations at a multi bunch operation of the storage ring. The performance of this spectrometer was evaluated by applying to the PSID measurements of PMMA (poly-methylmethacrylate) thin films. The results are compared with those obtained at Photon Factory by using pulsed synchrotron radiation in a single bunch operation. The capabilities of the apparatus for ion desorption studies are discussed.

  10. Wind to Hydrogen in California: Case Study

    Energy Technology Data Exchange (ETDEWEB)

    Antonia, O.; Saur, G.


    This analysis presents a case study in California for a large scale, standalone wind electrolysis site. This is a techno-economic analysis of the 40,000 kg/day renewable production of hydrogen and subsequent delivery by truck to a fueling station in the Los Angeles area. This quantity of hydrogen represents about 1% vehicle market penetration for a city such as Los Angeles (assuming 0.62 kg/day/vehicle and 0.69 vehicles/person) [8]. A wind site near the Mojave Desert was selected for proximity to the LA area where hydrogen refueling stations are already built.

  11. A study on adsorption and desorption behaviors of {sup 14}C from a mixed bed resin

    Energy Technology Data Exchange (ETDEWEB)

    Park, Seung Chul; Cho, Hang Rae; Lee, Ji Hoon; Yang, Ho Yeon [Korea Hydro and Nuclear Power Co., LTD, Central Research Institute, Daejeon (Korea, Republic of); Yang, O Bong [Chonbuk National University, School of Semiconductor and Chemical Engineering and Solar Energy Research Center, Jeonju (Korea, Republic of)


    Spent resin waste containing a high concentration of {sup 14}C radionuclide cannot be disposed of directly. A fundamental study on selective {sup 14}C stripping, especially from the IRN-150 mixed bed resin, was carried out. In single ion-exchange equilibrium isotherm experiments, the ion adsorption capacity of the fresh resin for non-radioactive HCO{sub 3} - ion, as the chemical form of {sup 14}C, was evaluated as 11mg-C/g-resin. Adsorption affinity of anions to the resin was derived in order of NO{sub 3} - > HCO{sub 3} - ≥ H{sub 2}PO{sub 4} -. Thus the competitive adsorption affinity of NO{sub 3} - ion in binary systems appeared far higher than that of HCO{sub 3} - or H{sub 2}PO{sub 4} -, and the selective desorption of HCO{sub 3} from the resin was very effective. On one hand, the affinity of Co{sup 2+} and Cs{sup +} for the resin remained relatively higher than that of other cations in the same stripping solution. Desorption of Cs{sup +} was minimized when the summation of the metal ions in the spent resin and the other cations in solution was near saturation and the pH value was maintained above 4.5. Among the various solutions tested, from the view-point of the simple second waste process, NH{sub 4}H{sub 2}PO{sub 4} solution was preferable for the stripping of {sup 14}C from the spent resin.

  12. Biosorption and desorption of Nickel on oil cake: batch and column studies. (United States)

    Khan, Moonis Ali; Ngabura, Mohammad; Choong, Thomas S Y; Masood, Hassan; Chuah, Luqman Abdullah


    Biosorption potential of mustard oil cake (MOC) for Ni(II) from aqueous medium was studied. Spectroscopic studies showed possible involvement of acidic (hydroxyl, carbonyl and carboxyl) groups in biosorption. Optimum biosorption was observed at pH 8. Contact time, reaction temperature, biosorbent dose and adsorbate concentration showed significant influence. Linear and non-linear isotherms comparison suggests applicability of Temkin model at 303 and 313 K and Freundlich model at 323K. Kinetics studies revealed applicability of Pseudo-second-order model. The process was endothermic and spontaneous. Freundlich constant (n) and activation energy (Ea) values confirm physical nature of the process. The breakthrough and exhaustive capacities for 5 mg/L initial Ni(II) concentration were 0.25 and 4.5 mg/g, while for 10 mg/L initial Ni(II) concentration were 4.5 and 9.5 mg/g, respectively. Batch desorption studies showed maximum Ni(II) recovery in acidic medium. Regeneration studies by batch and column process confirmed reutilization of biomass without appreciable loss in biosorption. Copyright © 2011 Elsevier Ltd. All rights reserved.

  13. Study of the hydrogen behavior in amorphous hydrogenated materials of type a - C:H and a - SiC:H facing fusion reactor plasma; Etude du comportament de l`hydrogene dans des materiaux amorphes hydrogenes de type a - C:H et a - SiC:H devant faire face au plasma des reacteurs a fusion

    Energy Technology Data Exchange (ETDEWEB)

    Barbier, G. [Lyon-1 Univ., 69 - Villeurbanne (France). Inst. de Physique Nucleaire


    Plasma facing components of controlled fusion test devices (tokamaks) are submitted to several constraints (irradiation, high temperatures). The erosion (physical sputtering and chemical erosion) and the hydrogen recycling (retention and desorption) of these materials influence many plasma parameters and thus affect drastically the tokamak running. First, we will describe the different plasma-material interactions. It will be pointed out, how erosion and hydrogen recycling are strongly related to both chemical and physical properties of the material. In order to reduce these interactions, we have selected two amorphous hydrogenated materials (a-C:H and a-SiC:H), which are known for their good thermal and chemical qualities. Some samples have been then implanted with lithium ions at different fluences. Our materials have been then irradiated with deuterium ions at low energy. From our results, it is shown that both the lithium implantation and the use of an a - SiC:H substrate can be beneficial in enhancing the hydrogen retention. These results were completed with thermal desorption studies of these materials. It was evidenced that the hydrogen fixation was more efficient in a-SiC:H than in a-C:H substrate. Results in good agreement with those described above have been obtained by exposing a - C:H and a - SiC:H samples to the scrape off layer of the tokamak of Varennes (TdeV, Canada). A modelling of hydrogen diffusion under irradiation has been also proposed. (author) 176 refs.

  14. Operable Unit 7-13/14 in situ thermal desorption treatability study work plan

    Energy Technology Data Exchange (ETDEWEB)

    Shaw, P.; Nickelson, D.; Hyde, R.


    This Work Plan provides technical details for conducting a treatability study that will evaluate the application of in situ thermal desorption (ISTD) to landfill waste at the Subsurface Disposal Area (SDA) at the Idaho National Engineering and Environmental Laboratory (INEEL). ISTD is a form of thermally enhanced vapor vacuum extraction that heats contaminated soil and waste underground to raise its temperature and thereby vaporize and destroy most organics. An aboveground vapor vacuum collection and treatment system then destroys or absorbs the remaining organics and vents carbon dioxide and water to the atmosphere. The technology is a byproduct of an advanced oil-well thermal extraction program. The purpose of the ISTD treatability study is to fill performance-based data gaps relative to off-gas system performance, administrative feasibility, effects of the treatment on radioactive contaminants, worker safety during mobilization and demobilization, and effects of landfill type waste on the process (time to remediate, subsidence potential, underground fires, etc.). By performing this treatability study, uncertainties associated with ISTD as a selected remedy will be reduced, providing a better foundation of remedial recommendations and ultimate selection of remedial actions for the SDA.

  15. Desorption process of hydrogen starting from the Mg{sub 2}NiH{sub 4} and Mg{sub 2}NiH{sub 0.3}; Proceso de desorcion de hidrogeno a partir del hidruro intermetalico Mg{sub 2}NiH{sub 4} y Mg{sub 2}NiH{sub 0.3}

    Energy Technology Data Exchange (ETDEWEB)

    Iturbe G, J.L.; Basurto S, R.; Lopez M, B.E. [Departamento de Quimica, ININ, A.P. 18-1027, 11801 Mexico D.F. (Mexico)


    In this work the desorption velocity of H{sub 2} was determined starting from the magnesium nickel hydride once the reaction between the intermetallic and the hydrogen was realized, the compound were analysed by means of a thermogravimetric equipment, the conditions for carrying out the analysis were: 10 C by minute in nitrogen atmosphere at a volume of 50 ml by minute, subsequently the isotherms at different times were programmed and the desorption velocity of hydrogen was determined. The results show that the desorption velocity of hydrogen depends of the temperature, using only the nitrogen flux which acts as a carrier gas. Observing that the hydrogen liberation is carried out by means of two mechanisms according to the isotherms obtained. (Author)

  16. Thermal desorption gas chromatography with mass spectrometry study of outgassing from polymethacrylimide foam (Rohacell®). (United States)

    Carrasco-Correa, Enrique J; Herrero-Martínez, José M; Consuegra, Lina; Ramis-Ramos, Guillermo; Sanz, Rafael Mata; Martínez, Benito Gimeno; Esbert, Vicente E Boria; García-Baquero, David Raboso


    Polymethacrylimide foams are used as light structural materials in outer-space devices; however, the foam closed cells contain volatile compounds that are outgassed even at low temperatures. These compounds ignite as plasmas under outer-space radiation and the intense radio-frequency fields used in communications. Since plasmas may cause spacecraft fatal events, the conditions in which they are ignited should be investigated. Therefore, qualitative and quantitative knowledge about polymethacrylimide foam outgassing should be established. Using thermogravimetric analysis, weight losses reached 3% at ca. 200°C. Thermal desorption gas chromatography with mass spectrometry detection was used to study the offgassed compounds. Using successive 4 min heating cycles at 125°C, each one corresponding to an injection, significant amounts of nitrogen (25.3%), water (2.6%), isobutylene (11.3%), tert-butanol (2.9%), 1-propanol (11.9%), hexane (25.3%), propyl methacrylate (1.4%), higher hydrocarbons (11.3%), fatty acids (2.2%) and their esters (1.3%), and other compounds were outgassed. Other compounds were observed during the main stage of thermal destruction (220-280°C). A similar study at 175°C revealed the extreme difficulty in fully outgassing polar compounds from polymethacrylimide foams by baking and showed the different compositions of the offgassed atmosphere that can be expected in the long term. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Adsorption kinetic and desorption studies of Cd2+ on Multi-Carboxylic-Functionalized Silica Gel (United States)

    Li, Min; Wei, Jian; Meng, Xiaojing; Wu, Zhuqiang; Liang, Xiuke


    In the present study, the adsorption behavior of cadmium (II) ion from aqueous solution onto multi-carboxylic-functionalized silica gel (SG-MCF) has been investigated in detail by means of batch and column experiments. Batch experiments were performed to evaluate the effects of contact time on adsorption capacity of cadmium (II) ion. The kinetic data were analyzed on the basis of the pseudo-first-order kinetic and the pseudo-second-order kinetic models and consequently, the pseudo-second-order kinetic can better describe the adsorption process than the pseudo-first-order kinetic model. And the adsorption mechanism of the process was studied by intra-particle and film diffusion, it was found out that the adsorption rate was governed primarily by film diffusion to the adsorption onto the SG-MCF. In addition, column experiments were conducted to assess the effects initial inlet concentration and the flow rate on breakthrough time and adsorption capacity ascertaining the practical applicability of the adsorbent. The results suggest that the total amount of adsorbed cadmium (II) ion increased with declined flow rate and increased the inlet concentration. The adsorption-desorption experiment confirmed that adsorption capacity of cadmium (II) ion didn’t present an obvious decrease after five cycles.

  18. Adsorption kinetic and desorption studies of Cu2+ on Multi-Carboxylic-Functionalized Silica Gel (United States)

    Li, Min; Meng, Xiaojing; Liu, Yushuang; Hu, Xinju; Liang, Xiuke


    In the present study, the adsorption behavior of copper (II) ion from aqueous solution onto multi-carboxylic-functionalized silica gel (SG-MCF) has been investigated in detail by means of batch and column experiments. Batch experiments were performed to evaluate the effects of contact time on adsorption capacity of copper (II) ion. The kinetic data were analyzed on the basis of the pseudo-first-order kinetic and the pseudo-second-order kinetic models and consequently, the pseudo-second-order kinetic can better describe the adsorption process than the pseudo-first-order kinetic model. And the adsorption mechanism of the process was studied by intra-particle and film diffusion, it was found out that the adsorption rate was governed primarily by film diffusion to the adsorption onto the SG-MCF. In addition, column experiments were conducted to assess the effects initial inlet concentration and the flow rate on breakthrough time and adsorption capacity ascertaining the practical applicability of the adsorbent. The results suggest that the total amount of adsorbed copper (II) ion increased with declined flow rate and increased the inlet concentration. The adsorption-desorption experiment confirmed that adsorption capacity of copper (II) ion didn’t present an obvious decrease after five cycles.

  19. Hydrogen Trapping in Quenched and Tempered 0.42C-0.30Ti Steel Containing Bimodally Dispersed TiC Particles

    National Research Council Canada - National Science Library

    Wei, Fu-Gao; Hara, Toru; Tsuchida, Takehiro; Tsuzaki, Kaneaki


    The effect of tempering on hydrogen trapping in 0.42C-0.30Ti steel was studied by means of a hardness test, hydrogen thermal desorption spectrometry and high resolution transmission electron microscopy...

  20. Review of Heavy-ion Induced Desorption Studies for Particle Accelerators

    CERN Document Server

    Mahner, E


    During high-intensity heavy-ion operation of several particle accelerators worldwide, large dynamic pressure rises of orders of magnitude were caused by lost beam ions that impacted under grazing angle onto the vacuum chamber walls. This ion-induced desorption, observed, for example, at CERN, GSI, and BNL, can seriously limit the ion intensity, luminosity, and beam lifetime of the accelerator. For the heavyion program at CERN's Large Hadron Collider collisions between beams of fully stripped lead (208Pb82+) ions with a beam energy of 2.76 TeV/u and a nominal luminosity of 10**27 cm**-2 s**-1 are foreseen. The GSI future project FAIR (Facility for Antiproton and Ion Research) aims at a beam intensity of 10**12 uranium (238U28+) ions per second to be extracted from the synchrotron SIS18. Over the past years an experimental effort has been made to study the observed dynamic vacuum degradations, which are important to understand and overcome for present and future particle accelerators. The paper reviews the resu...

  1. Eriobotrya japonica seed biocomposite efficiency for copper adsorption: Isotherms, kinetics, thermodynamic and desorption studies. (United States)

    Mushtaq, Mehwish; Bhatti, Haq Nawaz; Iqbal, Munawar; Noreen, Saima


    Adsorption techniques are widely used to remove pollutants from wastewater; however, composites are gaining more importance due to their excellent adsorption properties. Bentonite composite with Eriobotrya japonica seed was prepared and used for the adsorption of copper (Cu) metal from aqueous media. The process variables such as pH, Cu(II) ions initial concentration, adsorbent dose, contact time and temperature were optimized for maximum Cu(II) adsorption. At pH 5, adsorbent dose 0.1 g, contact time 45 min, Cu(II) ions initial concentration 75 mg/L and temperature 45 °C, maximum Cu(II) adsorption was achieved. Desorption studies revealed that biocomposite is recyclable. Langmuir, Freundlich and Harkins-Jura isotherms as well as pseudo-first and pseudo-second-order kinetics models were applied to understand the adsorption mechanism. Thermodynamic parameters (ΔG(0), ΔH(0) and ΔS(0)) suggest that the adsorption process was spontaneous and endothermic in nature. The pseudo-second-order kinetic model and Langmuir isotherm fitted well to the adsorption data. Results showed that biocomposite was more efficient for Cu(II) adsorption in comparison to individuals native Eriobotrya japonica seed biomass and Na-bentonite. Copyright © 2016 Elsevier Ltd. All rights reserved.

  2. Study of Electrochemical Reactions Using Nanospray Desorption Electrospray Ionization Mass Spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Pengyuan; Lanekoff, Ingela T.; Laskin, Julia; Dewald, Howard D.; Chen, Hao


    The combination of electrochemistry (EC) and mass spectrometry (MS) is a powerful analytical tool for studying mechanisms of redox reactions, identification of products and intermediates, and online derivatization/recognition of analytes. This work reports a new coupling interface for EC/MS by employing nanospray desorption electrospray ionization (nano-DESI), a recently developed ambient ionization method. We demonstrate online coupling of nano-DESI-MS with a traditional electrochemical flow cell, in which the electrolyzed solution emanating from the cell is ionized by nano-DESI for MS analysis. Furthermore, we show first coupling of nano-DESI-MS with an interdigitated array (IDA) electrode enabling chemical analysis of electrolyzed samples directly from electrode surfaces. Because of its inherent sensitivity, nano-DESI enables chemical analysis of small volumes and concentrations of sample solution. Specifically, good-quality signal of dopamine and its oxidized form, dopamine ortho-quinone, was obtained using 10 μL of 1 μM solution of dopamine on the IDA. Oxidation of dopamine, reduction of benzodiazepines, and electrochemical derivatization of thiol groups were used to demonstrate the performance of the technique. Our results show the potential of nano-DESI as a novel interface for electrochemical mass spectrometry research.

  3. Simultaneous differential scanning calorimetry and thermal desorption spectroscopy measurements for the study of the decomposition of metal hydrides

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez, J.F.; Cuevas, F.; Sanchez, C. [Univ. Autonoma, Madrid (Spain). Dept de Fisica de Materiales C-IV


    An innovative experimental method to investigate the thermal decomposition of metal hydrides is presented. The method is based on an experimental setup composed of a differential scanning calorimeter connected through a capillary tube to a mass spectrometer. The experimental system allows the simultaneous determination of the heat absorbed and the hydrogen evolved from a metal hydride during thermal decomposition. This arrangement constitutes a coupled differential scanning calorimetry (DSC) and thermal desorption spectroscopy (TDS) technique. It has been applied to metal hydride materials to demonstrate the capability of the experimental system. A method to obtain the heat of decomposition of metal hydrides is described. It involves the measurement of an apparent decomposition heat as a function of the carrier gas flow. (orig.)

  4. Hydrogen in carbon foils made by DC glow discharge in ethylene (United States)

    Bailey, P.; Armour, D. G.; England, J. B. A.; Tait, N. R. S.; Tolfree, D. W. L.


    Thermal desorption has been studied from thin films of carbon prepared by dc glow discharge in ethylene. The only gases released in significant quantities are hydrogen and methane. Both releases can be characterised by a continuum of activation energies but the methane release peaks at a lower temperature than that from hydrogen. The estimated total hydrogen release is compared with the hydrogen content determined by nuclear scattering experiments. Infra red studies suggest that the majority of CH 2 and CH 3 bonds can be ruptured by annealing at 300°C, a temperature well below the hydrogen and methane release rate maxima. Possible hydrogen bonding modes and desorption mechanisms are discussed.

  5. Structural, intramolecular hydrogen bonding and vibrational studies ...

    Indian Academy of Sciences (India)

    An extensive theoretical study on the molecular structure and vibrational analysis of 3-amino-4- methoxy benzamide (3A4MBA) was undertaken using density functional theoretical (DFT) method. The possibility of formation of intramolecular hydrogen bonding was identified from structural parameter analysis and confirmed ...

  6. A study of backfire in hydrogen engines

    Energy Technology Data Exchange (ETDEWEB)

    Sierens, R.; Rosseel, E. [University of Gent (Belgium)


    A 4 cylinder diesel engine is modified for hydrogen use by the installation of a gas carburettor. If the fuel-air mixture formed in the intake manifold pre-ignites before the inlet valve is closed, the result is backfire. This backfire phenomenon occurs easily in external mixture formation type hydrogen fuelled engines. In a first study the development of the pressure in the combustion chamber of one cylinder and the pressure in the inlet manifold is stored prior to backfire (during 32 successive cycles), as well as during and after backfire. The pressure traces are carefully examined and analysed to determine the start of combustion, the combustion duration, the maximum combustion pressure and the occurrence of knock for each of the successive cycles. It is observed that prior to backfire sudden pre-ignition combined with knock appears, which results in a run-away pre-ignition. In a second study the influence of engine parameters (ignition timing, supercharging conditions) on the occurrence of backfire are examined, as a function of the air-fuel ratio. Finally the behaviour of hythane mixtures (mixtures of natural gas and hydrogen) with respect to backfire is analysed in a GM V8 engine. For hythane mixtures with a hydrogen content of 80% or less, safe operation of the engine is guaranteed (no backfire nor knock), whatever the air-fuel ratio of the engine. (author)

  7. Residence time dependent desorption of Staphylococcus epidermidis from hydrophobic and hydrophilic substrata

    NARCIS (Netherlands)

    Boks, N.P.; Kaper, H.J.; Norde, W.; Busscher, H.J.; Mei, van der H.C.


    Adhesion and desorption are simultaneous events during bacterial adhesion to surfaces. although desorption is far less studied than adhesion. Here, desorption of Staphylococcus epidermidis from substratum surfaces is demonstrated to be residence time dependent. Initial desorption rate coefficients

  8. Adsorption and desorption of dibenzothiophene on Ag-titania studied by the complementary temperature-programmed XPS and ESR (United States)

    Samokhvalov, Alexander; Duin, Evert C.; Nair, Sachin; Tatarchuk, Bruce J.


    Adsorption, desorption and structure of the surface chemical compounds formed upon interaction of dibenzothiophene (DBT) in solution of n-octane with the sulfur-selective Ag/Titania sorbent for the ultradeep desulfurization of liquid fuels was characterized by the temperature-programmed X-ray photoemission spectroscopy (XPS) and Electron Spin Resonance. Adsorption of DBT proceeds via chemisorption via the oxygen-containing surface groups. Desorption of DBT and thermal regeneration of the “spent” Ag/Titania were studied by the complementary temperature-programmed XPS and ESR from 25 °C to 525 °C, in the high vacuum vs. air. The XPS spectrum of the pure DBT is reported for the first time.

  9. Adsorption and desorption of dibenzothiophene on Ag-titania studied by the complementary temperature-programmed XPS and ESR

    Energy Technology Data Exchange (ETDEWEB)

    Samokhvalov, Alexander, E-mail: [Department of Chemical Engineering, Auburn University, Auburn, AL 36849 (United States); Department of Chemistry, Rutgers University, Camden, NJ 08102 (United States); Duin, Evert C. [Department of Chemistry and Biochemistry, Auburn University, Auburn, AL 36849 (United States); Nair, Sachin; Tatarchuk, Bruce J. [Department of Chemical Engineering, Auburn University, Auburn, AL 36849 (United States)


    Adsorption, desorption and structure of the surface chemical compounds formed upon interaction of dibenzothiophene (DBT) in solution of n-octane with the sulfur-selective Ag/Titania sorbent for the ultradeep desulfurization of liquid fuels was characterized by the temperature-programmed X-ray photoemission spectroscopy (XPS) and Electron Spin Resonance. Adsorption of DBT proceeds via chemisorption via the oxygen-containing surface groups. Desorption of DBT and thermal regeneration of the 'spent' Ag/Titania were studied by the complementary temperature-programmed XPS and ESR from 25 deg. C to 525 deg. C, in the high vacuum vs. air. The XPS spectrum of the pure DBT is reported for the first time.

  10. Adsorption and desorption of propane on Pd (111): A van der Waals density functional study. Energy binding sites and geometries (United States)

    e Silva, Tadeu Leonardo Soares; Schmal, Martin


    Palladium supported catalysts used for the partial oxidation of propane reaction aiming the H2 production deserves specific characterizations and theoretical modeling for the explanation of the transition phase and energy needed for the adsorption and desorption of propane on top of the palladium atoms. On the other hand, the product distribution will depend on the adsorption and desorption capacity of the different compounds present during the reaction. In this work, the adsorption of propane on a Pd (111) surface was studied by using different approximations. A periodic method based on the Density Functional Theory (DFT) formalism employing vdW-DF functional was investigated for determining preferred binding sites of propane on palladium. The results show that the adsorption on hcp site is more stable than on top site and predictions fit well the experimental results.

  11. Erbium hydride thermal desorption : controlling kinetics.

    Energy Technology Data Exchange (ETDEWEB)

    Ferrizz, Robert Matthew


    Thermal desorption spectroscopy (TDS) is used to study the decomposition kinetics of erbium hydride thin films. The TDS results presented in this report show that hydride film processing parameters directly impact thermal stability. Issues to be addressed include desorption kinetics for dihydrides and trihydrides, and the effect of film growth parameters, loading parameters, and substrate selection on desorption kinetics.

  12. Sorption and desorption of diuron in Oxisol under biochar application

    Directory of Open Access Journals (Sweden)

    Fabiano André Petter

    Full Text Available ABSTRACT The objective of this study was to verify the kinetics of sorption and desorption of diuron in an Oxisol under application of biochar. The samples were collected in a field experiment conducted in randomized design blocks consisted of 2 base fertilization levels (0 and 400 kg∙ha−1 NPK 00-20-20 fertilizer formula and 3 doses of biochar (0, 8 and 16 Mg∙ha−1. In the evaluation of sorption and desorption, Batch Equilibrium method was used. The kinetics of sorption and desorption of diuron, total organic carbon, fulvic acid, humic acid and humin, pH and partition coefficient to organic carbon were evaluated. The Freundlich isotherm was adjusted appropriately to describe diuron sorption kinetics in all the studied treatments. The application of biochar provided increment in the sorption (Kf and reduction in the desorption of diuron in 64 and 44%, respectively. This effect is attributed to the biochar contribution to the total organic carbon and C-humin and of these to diuron through hydrophobic interactions and hydrogen bonds. The positive correlation between the partition coefficient to organic carbon and Kf confirms the importance of soil organic compartment in the sorption of diuron. There was no competition of NPK fertilizer for the same sorption site of diuron. The increase and reduction in sorption and desorption, respectively, show that the application of biochar is an important alternative for the remediation of soil leaching of diuron, especially in sandy soils.

  13. Theoretical study of simultaneous water and VOCs adsorption and desorption in a silica gel rotor

    DEFF Research Database (Denmark)

    Zhang, G.; Zhang, Y.F.; Fang, Lei


    One-dimensional partial differential equations were used to model the simultaneous water and VOC (Volatile Organic Compound) adsorption and desorption in a silica gel rotor which was recommended for indoor air cleaning. The interaction among VOCs and moisture in the adsorption and desorption...... process was neglected in the model as the concentrations of VOC pollutants in typical indoor environment were much lower than that of moisture and the adsorbed VOCs occupied only a minor portion of adsorption capacity of the rotor. Consequently VOC transfer was coupled with heat and moisture transfer only...... by the temperatures of the rotor and the air stream. The VOC transfer equations were solved by discretizing them into explicit up-wind finite differential equations. The model was validated with experimental data. The calculated results suggested that the regeneration time designed for dehumidification may...

  14. [EXAFS studies on adsorption-desorption mechanism of Zn at the manganite-water interface]. (United States)

    Pan, Gang; Qin, Yanwen; Li, Xianliang; Hu, Tiandou; Xie, Yaning; Wu, Ziyu


    Microscopic structures of Zn(II) surface complexes adsorbed at the manganite(gamma-MnOOH)-water interface were studied using extended X-ray absorption fine structure(EXAFS) spectroscopy. Quantitative analysis of the EXAFS spectra showed that, in a 0.1 mol/L NaNO3 solution of pH 7.5, Zn(II) was adsorbed onto the solid surface by sharing the oxygen atom in the hydrous Zn2+ ions and in the structural unit MnO6 on the manganite surface. Most of the adsorbed Zn(II) was in the form of octahedral Zn(H2O2)(6)2+, but part of Zn(II) was adsorbed as tetrahedral Zn(OH)2 or Zn(OH)(4)2-. The average Zn-O bond length was 1.998 +/- 0.010 A (n = 3). The ZnO polyhedron of the hydrous Zn2+ ions was linked to the octahedron MnO6 of the manganite in two modes by sharing two O atoms on the edges of the polyhedral and/or one O atom on the corners of the polyhedral. EXAFS analysis of the second sphere indicated that Zn (II) adsorbed on the manganite resulted in two Zn-Mn atomic distances of 3.08 +/- 0.024A (n = 3) (R1) and 3.54 +/- 0.018 A (n = 3) (R2), corresponding to the edge-linkage (stronger adsorption site) and corner-linkage (weaker adsorption site), respectively. This result confirmed the basic hypothesis of Metastable Equilibrium Adsorption (MEA) theory from a molecular level that adsorption density gamma (mol/m2) is not a state variable, because adsorption density for the same adsorbate may have different chemical potential values due to different microscopic structure and adsorbate energy status. Macroscopic adsorption-desorption experiments showed that adsorption of Zn(II) onto manganite was largely irreversible (big adsorption hysteresis). EXAFS results indicated that the microscopic mechanism for the adsorption irreversibility was corresponded to the strong adsorption sites of edge sharing linkage between the adsorbate and adsorbent polyhedra.

  15. Temperature-Induced Desorption of Methyl tert-Butyl Ether Confined on ZSM-5: An In Situ Synchrotron XRD Powder Diffraction Study

    Directory of Open Access Journals (Sweden)

    Elisa Rodeghero


    Full Text Available The temperature-induced desorption of methyl tert-butyl ether (MTBE from aqueous solutions onto hydrophobic ZSM-5 was studied by in situ synchrotron powder diffraction and chromatographic techniques. This kind of information is crucial for designing and optimizing the regeneration treatment of such zeolite. The evolution of the structural features monitored by full profile Rietveld refinements revealed that a monoclinic (P21/n to orthorhombic (Pnma phase transition occurred at about 100 °C. The MTBE desorption process caused a remarkable change in the unit-cell parameters. Complete MTBE desorption was achieved upon heating at about 250 °C. Rietveld analysis demonstrated that the desorption process occurred without any significant zeolite crystallinity loss, but with slight deformations in the channel apertures.

  16. Application of ASTM E-1559 Apparatus to Study H2O Desorption (United States)

    Woronowicz, Michael; Perry, Radford, III; Meadows, George A.


    The NASA James Webb Space Telescope project identified a need to measure water vapor desorption from cryogenic surfaces in order to validate predictions of spacecraft design performance. A review of available scientific literature indicated no such measurements had been reported below 131 K. Contamination control personnel at NASA Goddard Space Flight Center recognized the possibility they readily possessed the means to collect these measurements at lower temperatures using an existing apparatus commonly employed for making outgassing observations. This presentation will relate how the ASTM E-1559 Molekit apparatus was used without physical modification to measure water vapor sublimation down to 120 K and compare this data to existing equilibrium vapor pressure models.

  17. Experimental Study of the Production of Solar Hydrogen in Algeria ...

    African Journals Online (AJOL)

    Hydrogen is a sustainable fuel option and one of the potential solutions for the current energy and environmental problems. In this study hydrogen is produced using a hydrogen generator with a Proton Exchange Membrane (PEM) electrolyser. An experimental study is done in the Center of Development of the Renewable ...

  18. A simulation study on the hydrogen storage properties of fullerene family molecules Cx(x = 56,60,70) and their hydrides (United States)

    Dai, Wei; Xiao, Ming; Chen, Mu-Qing; Xu, Jia-Jing; Tang, Yong-Jian


    Hydrogen storage is a key factor for the application of hydrogen energy. From first principle calculation, we have acquired the energy barrier for hydrogen molecules to pass through the hexagonal rings and pentagonal rings of the fullerene. Then the absorption energy and energy barrier are used to analyze the hydrogen adsorption capacity of the fullerene family and their hydrides. We have also studied the hydrogen storage properties of the fullerene family and their hydrides by grand canonical Monte Carlo method. It is found that the weight density of hydrogen storage at ambient temperature and pressure can reach 7.71 wt.%. The results show that it is difficult for hydrogen to get into the carbon cage of the fullerene because of the high energy barrier, while it is beneficial to destroy the fullerene structure for the processes of absorption and desorption. Meanwhile, fullerene hydrogenation is an effective method to improve the hydrogen storage properties. Our study facilitates the design and synthesis of hydrogen storage materials, and provides theoretical support to improve the hydrogen storage capability for materials.

  19. Synthesis of small metallic Mg-based nanoparticles confined in porous carbon materials for hydrogen sorption. (United States)

    Zlotea, Claudia; Chevalier-César, Clotaire; Léonel, Eric; Leroy, Eric; Cuevas, Fermin; Dibandjo, Philippe; Vix-Guterl, Cathie; Martens, Thierry; Latroche, Michel


    MgH2, Mg-Ni-H and Mg-Fe-H nanoparticles inserted into ordered mesoporous carbon templates have been synthesized by decomposition of organometallic precursors under hydrogen atmosphere and mild temperature conditions. The hydrogen desorption properties of the MgH2 nanoparticles are studied by thermo-desorption spectroscopy. The particle size distribution of MgH2, as determined by TEM, is crucial for understanding the desorption properties. The desorption kinetics are significantly improved by downsizing the particle size below 10 nm. Isothermal absorption/desorption cycling of the MgH2 nanoparticles shows a stable capacity over 13 cycles. The absorption kinetics are unchanged though the desorption kinetics are slower on cycling.

  20. Statistical optimization, interaction analysis and desorption studies for the azo dyes adsorption onto chitosan films. (United States)

    Rêgo, T V; Cadaval, T R S; Dotto, G L; Pinto, L A A


    Chitosan films (CF) were applied to remove azo dyes (tartrazine and amaranth) from aqueous solutions by adsorption. CF were prepared by casting technique and characterized. Response surface methodology was employed to optimize the adsorption process as a function of pH (2, 3 and 4) and CF concentration (100, 150 and 200 mg L(-1)). The possible interactions CF-dyes were investigated by Fourier transform infrared spectroscopy, dispersive energy X-ray spectroscopy, thermogravimetric analysis and color parameters. Adsorption-desorption cycles were also performed. The more appropriate conditions for the adsorption of both dyes were pH of 2 and CF concentration of 100 mg L(-1). Under these conditions, the tartrazine and amaranth adsorption capacities were 413.8 and 278.3 mg g(-1), respectively. The interactions between the CF protonated amino groups and anionic form of the dyes at pH 2 were confirmed. Desorption experiments showed that the CF can keep its adsorption capacity maximum for two cycles. Copyright © 2013 Elsevier Inc. All rights reserved.

  1. A general enhancement factor model for absorption and desorption systems: A CO2 capture case-study

    DEFF Research Database (Denmark)

    Gaspar, Jozsef; Fosbøl, Philip Loldrup


    kinetics and applied for the CO2-MEA-H2O second order reversible system. The results show that the GM predicts the two-film theory within 2% accuracy and the surface renewal model within 10% accuracy, both at absorber and desorber conditions and for high driving force and pinch conditions. GM is compared......This study derives a general method (GM) for reactive absorption and desorption calculation. It connects the Onda's approximation for reversible reactions with the van Krevelen's approach for instantaneous irreversible reactions. It is set-up for a reversible (m+n)-th order, forward reaction...

  2. NMR study of borohydrides for hydrogen storage applications (United States)

    Shane, David Timothy

    There is great interest today in developing a hydrogen economy, and hydrogen powered vehicles to replace vehicles powered by fossil fuels. This presents many challenges for researchers, and one of the biggest is developing materials that could be used to store the hydrogen on-vehicle. We used nuclear magnetic resonance to study the atomic motions in many hydrogen storage materials, including sodium magnesium hydride, lithium borohydride, and magnesium borohydride. We also examined the effects of nanoscaffold incorporation on the latter two materials.

  3. High pressure in situ diffraction studies of metal-hydrogen systems

    Energy Technology Data Exchange (ETDEWEB)

    Yartys, V.A., E-mail: [Institute for Energy Technology, Kjeller NO 2027 (Norway); Norwegian University of Science and Technology, Trondheim NO 7491 (Norway); Denys, R.V. [Institute for Energy Technology, Kjeller NO 2027 (Norway); Karpenko Physico-Mechanical Institute, NAS of Ukraine, Lviv 79601 (Ukraine); Webb, C.J. [Queensland Micro- and Nanotechnology Centre, Griffith University (Australia); Maehlen, J.P. [Institute for Energy Technology, Kjeller NO 2027 (Norway); Gray, E. MacA.; Blach, T. [Queensland Micro- and Nanotechnology Centre, Griffith University (Australia); Isnard, O. [Institute Neel, CNRS/UJF, 38042 Grenoble (France); Barnsley, L.C. [Queensland Micro- and Nanotechnology Centre, Griffith University (Australia)


    Research highlights: > CeNi{sub 5}-D{sub 2} and Zr(Fe,Al){sub 2}-D{sub 2} systems were studied by in situ NPD at P up to 1000 bar. > In the hexagonal CeNi{sub 5}D{sub 6.3} deuterium atoms fill three types of interstices. > In the Zr(Fe,Al){sub 2}-based deuterides D atoms occupy the Zr(Fe,Al){sub 2} tetrahedra only D/Zr(Fe,Al){sub 2}, hysteresis and hydrides stability systematically change with Al content. - Abstract: 'Hybrid' hydrogen storage, where hydrogen is stored in both the solid material and as a high pressure gas in the void volume of the tank can improve overall system efficiency by up to 50% compared to either compressed hydrogen or solid materials alone. Thermodynamically, high equilibrium hydrogen pressures in metal-hydrogen systems correspond to low enthalpies of hydrogen absorption-desorption. This decreases the calorimetric effects of the hydride formation-decomposition processes which can assist in achieving high rates of heat exchange during hydrogen loading-removing the bottleneck in achieving low charging times and improving overall hydrogen storage efficiency of large hydrogen stores. Two systems with hydrogenation enthalpies close to -20 kJ/mol H{sub 2} were studied to investigate the hydrogenation mechanism and kinetics: CeNi{sub 5}-D{sub 2} and ZrFe{sub 2-x}Al{sub x} (x = 0.02; 0.04; 0.20)-D{sub 2}. The structure of the intermetallics and their hydrides were studied by in situ neutron powder diffraction at pressures up to 1000 bar and complementary X-ray diffraction. The deuteration of the hexagonal CeNi{sub 5} intermetallic resulted in CeNi{sub 5}D{sub 6.3} with a volume expansion of 30.1%. Deuterium absorption filled three different types of interstices, Ce{sub 2}Ni{sub 2} and Ni{sub 4} tetrahedra, and Ce{sub 2}Ni{sub 3} half-octahedra and was accompanied by a valence change for Ce. Significant hysteresis was observed between deuterium absorption and desorption which profoundly decreased on a second absorption cycle. For the Al

  4. Hycom Pre - Feasibility study. Final report[Hydrogen communities

    Energy Technology Data Exchange (ETDEWEB)

    Lacobazzi, A.; Mario, F di [ENEA, (Italy); Hasenauer, U. [Fraunhofer IS, (Germany); Joergensen, B.H.; Bromand Noergaard, P. [Risoe National Lab., (Denmark)


    The Quick-start Programme of the European Union Initiative for Growth identifies the hydrogen economy as one of the key areas for investment in the medium term (2004-2015). In this context the HyCOM (Hydrogen Communities) programme has been initiated. The main goal of this programme is the creation of a limited number of strategically sited stand-alone hydrogen communities producing hydrogen from various primary sources (mostly renewables) and using it for heat and electricity production and as fuel for vehicles. This report looks at the establishment of such hydrogen communities, analysing the main technical, economic, social, and environmental aspects as well as financial and regulatory barriers associated with the creation and operation of hydrogen communities. It also proposes a number of concepts for Hydrogen Communities and criteria with which a Hydrogen Community should be evaluated. The study is not in any way intended to be prescriptive. (ln)

  5. Reversible hydrogen storage in Mg(BH4)2/carbon nanocomposites

    NARCIS (Netherlands)

    Yan, Y.; Au, Y.S.|info:eu-repo/dai/nl/328200360; Rentsch, D.; Remhof, A.; de Jongh, P.E.|info:eu-repo/dai/nl/186125372; Züttel, A.


    Mg(BH4)2 exhibits a high hydrogen content of 14.9 wt% and thermodynamic stability in the overall decomposition reaction that corresponds to hydrogen desorption at around room temperature. However, the potential applications in hydrogen storage are restricted by high kinetic barriers. In this study,

  6. Thermal desorption mass spectrometric and x-ray photoelectron studies of etched surfaces of polytetrafluoroethylene (United States)

    Rye, R. R.; Kelber, J. A.


    The etching of polytetrafluoroethylene (PTFE) with Na solutions is known to lead to a loss of F, a loss which is correlated with enhanced adhesion. Subsequent heating partially restores surface F with a concurrent loss of adhesion strength. We have combined X-ray photoelectron spectroscopy (XPS) and gas phase mass spectroscopy for in situ measurements of the processes that occur as the fluorocarbon is heated. An array of volatile products, which vary with the specific treatment, desorb from etched PTFE. Among these are: N 2 and low molecular weight fluorocarbons, the amounts of which monotonically decrease with increasing exposure to the etching solution (and probably result from the bulk); species such as CO and CO 2, which in part result from surface impurities; and water and acetone which result from the rinse steps following the etching process. XPS measurements show that etching produces a major loss of surface F and a gain of surface O. The latter probably results from the subsequent rinse steps. Heating produces a substantial recovery in surface F with only a small decrease in the surface O, and the gain in surface F is shown to occur at a higher temperature than the desorption of any species from the surface. Thus, desorption of products from the surface is decoupled, in terms of both the distribution of products and their relative temperatures, from the surface changes as monitored by XPS. This decoupling suggests that the increase in surface F results from diffusion of low molecular weight fluorocarbons from the bulk or a transition region, or from a rearrangement of the sponge-like surface region produced in the etching process.

  7. Hydrogen storage properties on mechanically milled graphite


    Ichikawa, Takayuki; Chen, D. M.; Isobe, Shigehito; Gomibuchi, Emi; Fujii, Hironobu


    We investigated hydrogen absorption/desorption and structural properties in mechanically milled graphite under hydrogen pressures up to 6 MPa to clarify catalytic and hydrogen pressure effects in the milling. The results indicate that a small amount of iron contamination during milling plays a quite important role as a catalyst for hydrogen absorption/desorption properties in graphite. Two-peak structure for hydrogen desorption in the TDS profile is due to existence of two different occupatio...

  8. Structural, intramolecular hydrogen bonding and vibrational studies ...

    Indian Academy of Sciences (India)

    Matta C F, Hernandez-Trujillo J, Tang T-H and Bader. R F W 2003 Hydrogen- Hydrogen Bonding: A Stabiliz- ing Interaction in Molecules and Crystals Chem. Eur. J. 9 1940. 37. Johnson E R, Keinan S, Mori-Sánchez P, Contreras-. García J, Cohen A J and Yang W 2010 Revealing noncovalent interactions J. Am. Chem. Soc.

  9. Adsorption and desorption of hydrogen at nonpolar GaN (1 1 ¯ 00 ) surfaces: Kinetics and impact on surface vibrational and electronic properties (United States)

    Lymperakis, L.; Neugebauer, J.; Himmerlich, M.; Krischok, S.; Rink, M.; Kröger, J.; Polyakov, V. M.


    The adsorption of hydrogen at nonpolar GaN (1 1 ¯00 ) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For the surface mediated dissociation of H2 and the subsequent adsorption of H, an energy barrier of 0.55 eV has to be overcome. The calculated kinetic surface phase diagram indicates that the reaction is kinetically hindered at low pressures and low temperatures. At higher temperatures ab initio thermodynamics show, that the H-free surface is energetically favored. To validate these theoretical predictions experiments at room temperature and under ultrahigh vacuum conditions were performed. They reveal that molecular hydrogen does not dissociatively adsorb at the GaN (1 1 ¯00 ) surface. Only activated atomic hydrogen atoms attach to the surface. At temperatures above 820 K, the attached hydrogen gets desorbed. The adsorbed hydrogen atoms saturate the dangling bonds of the gallium and nitrogen surface atoms and result in an inversion of the Ga-N surface dimer buckling. The signatures of the Ga-H and N-H vibrational modes on the H-covered surface have experimentally been identified and are in good agreement with the DFT calculations of the surface phonon modes. Both theory and experiment show that H adsorption results in a removal of occupied and unoccupied intragap electron states of the clean GaN (1 1 ¯00 ) surface and a reduction of the surface upward band bending by 0.4 eV. The latter mechanism largely reduces surface electron depletion.

  10. Model Catalytic Studies of Liquid Organic Hydrogen Carriers: Dehydrogenation and Decomposition Mechanisms of Dodecahydro-N-ethylcarbazole on Pt(111). (United States)

    Amende, Max; Gleichweit, Christoph; Werner, Kristin; Schernich, Stefan; Zhao, Wei; Lorenz, Michael P A; Höfert, Oliver; Papp, Christian; Koch, Marcus; Wasserscheid, Peter; Laurin, Mathias; Steinrück, Hans-Peter; Libuda, Jörg


    Liquid organic hydrogen carriers (LOHC) are compounds that enable chemical energy storage through reversible hydrogenation. They are considered a promising technology to decouple energy production and consumption by combining high-energy densities with easy handling. A prominent LOHC is N-ethylcarbazole (NEC), which is reversibly hydrogenated to dodecahydro-N-ethylcarbazole (H12-NEC). We studied the reaction of H12-NEC on Pt(111) under ultrahigh vacuum (UHV) conditions by applying infrared reflection-absorption spectroscopy, synchrotron radiation-based high resolution X-ray photoelectron spectroscopy, and temperature-programmed molecular beam methods. We show that molecular adsorption of H12-NEC on Pt(111) occurs at temperatures between 173 and 223 K, followed by initial C-H bond activation in direct proximity to the N atom. As the first stable dehydrogenation product, we identify octahydro-N-ethylcarbazole (H8-NEC). Dehydrogenation to H8-NEC occurs slowly between 223 and 273 K and much faster above 273 K. Stepwise dehydrogenation to NEC proceeds while heating to 380 K. An undesired side reaction, C-N bond scission, was observed above 390 K. H8-NEC and H8-carbazole are the dominant products desorbing from the surface. Desorption occurs at higher temperatures than H8-NEC formation. We show that desorption and dehydrogenation activity are directly linked to the number of adsorption sites being blocked by reaction intermediates.

  11. Study of the performance of Ti-Zr based hydrogen storage alloys (United States)

    Chuang, H. J.; Chan, S. L. I.

    The P-C-I and charging-discharging properties of three Ti-Zr based alloys have been studied. Ni substitution for Mn and Cr in the alloy was found to increase the plateau pressure of the P-C-I curve. In addition, the partial substitution of Cr by V greatly improved the discharge capacity. However, the six-element alloy, Ti 0.5Zr 0.5V 0.2Mn 0.7Cr 0.5Ni 0.6, degraded rapidly in the gas-solid reaction. Hydrogen contents in the alloy under low pressure were increased during hydrogen absorption-desorption cycling. Annealing at 1050°C for 4 h before the P-C-I experiment helped in releasing the retained hydrogen under low pressure. Only a slightly flattened P-C-I slope was obtained for the annealed alloy. Microstructures of the as-cast and annealed alloys were examined and related to the above results. Alloy powder was poisoned after 2-month storage in air, which resulted in the deterioration of discharge capacity. Surface pretreatment on alloy powders by HCl-HF solution decreased the activation time of charge-discharge reaction.

  12. Enhanced hydrogen storage on Li-doped defective graphene with B substitution: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Yanan [School of Chemical Engineering, Sichuan University, Chengdu 610065, Sichuan (China); Chu, Wei, E-mail: [School of Chemical Engineering, Sichuan University, Chengdu 610065, Sichuan (China); Jing, Fangli [School of Chemical Engineering, Sichuan University, Chengdu 610065, Sichuan (China); Zheng, Jian [State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang, 621010 (China); Sun, Wenjing [China-America Cancer Research Institute, Key Laboratory for Medical Molecular Diagnostics of Guangdong Province, Guangdong Medical University, Dongguan, Guangdong 523808 (China); Xue, Ying [Key Laboratory Green Chemistry & Technology of Ministry of Education (MOE), College of Chemistry, Sichuan University, Chengdu 610064, Sichuan (China)


    Highlights: • Li atoms were found to be well dispersed on defective structures without clustering. • First H{sub 2} with five different initial configurations on Li/MV, Li/DV, Li/BMV, Li/BDV were explored in order. • Each system could bind up to three H{sub 2} molecules with hydrogen average adsorption energies close to the range of 0.2–0.4 eV. • H{sub 2} molecules bind with systems through weak electrostatic interaction between Li cation and induced H{sub 2} dipole. • H{sub 2} adsorption and desorption on the studied systems can process under ambient conditions. - Abstract: The characteristics of hydrogen adsorption on Li-doped defective graphene systems were investigated using density functional theory (DFT) calculations. Four types of defective structures were selected. Li atoms were well dispersed on the defective graphene without clustering, evidenced by the binding energy value between Li and defective graphene than that of Li-Li{sub x}. Additionally, as the amount of adsorbed H{sub 2} molecules increase, the H{sub 2} molecules show tilting configuration toward the Li adatom. This is beneficial for more hydrogen adsorption under the electrostatic interaction. On these four stable structures, there were up to three polarized H{sub 2} molecules adsorbed on per Li adatom, with the average hydrogen adsorption energy in the range of approximately 0.2–0.4 eV. These results provide new focus on the nature of Li-doped defective graphene with sometimes B substitution medium, which could be considered as a promising candidate for hydrogen storage.

  13. Hydrogenation

    Energy Technology Data Exchange (ETDEWEB)

    Pier, M.


    A transcript is presented of a speech on the history of the development of hydrogenation of coal and tar. Apparently the talk had been accompanied by the showing of photographic slides, but none of the pictures were included with the report. In giving the history, Dr. Pier mentioned the dependence of much of the development of hydrogenation upon previous development in the related areas of ammonia and methanol syntheses, but he also pointed out several ways in which equipment appropriate for hydrogenation differed considerably from that used for ammonia and methanol. Dr. Pier discussed the difficulties encountered with residue processing, design of the reaction ovens, manufacture of ovens and preheaters, heating of reaction mixtures, development of steels, and development of compressor pumps. He described in some detail his own involvement in the development of the process. In addition, he discussed the development of methods of testing gasolines and other fuels. Also he listed some important byproducts of hydrogenation, such as phenols and polycyclic aromatics, and he discussed the formation of iso-octane fuel from the butanes arising from hydrogenation. In connection with several kinds of equipment used in hydrogenation (whose pictures were being shown), Dr. Pier gave some of the design and operating data.



    DE MIGUEL ECHEVARRIA NEREA; Acosta Iborra, Beatriz; Moretto, Pietro; HARSKAMP Frederik; BONATO CHRISTIAN


    The thermal behaviour of several commercial hydrogen tanks has been studied during high pressure (70-84 MPa) hydrogen cycling. The temperature of the gas at different points inside the tank, the temperature at the bosses and the tank outer wall temperature have been measured under different filling and emptying conditions. From the experimental results, the effect of the filling rate (1.5-4 g/s) and the influence of the liner material in the thermal behaviour of the hydrogen tanks have been e...

  15. Mechanistic study of lead desorption during the leaching process of ion-absorbed rare earths: pH effect and the column experiment. (United States)

    Tang, Jie; Xue, Qiang; Chen, Honghan; Li, Wenting


    High concentrations of ammonium sulfate, often used in the in situ mining process, can result in a decrease of pH in the environment and dissolution of rare earth metals. Ammonium sulfate can also cause desorption of toxic heavy metals, leading to environmental and human health implications. In this study, the desorption behavior and fraction changes of lead in the ion-absorbed rare earth ore were studied using batch desorption experiments and column leaching tests. Results from batch desorption experiments showed that the desorption process of lead included fast and slow stages and followed an Elovich model well. The desorption rate and the proportion of lead content in the solution to the total lead in the soil were observed to increase with a decrease in the initial pH of the ammonium sulfate solution. The lead in soil included an acid-extractable fraction, reducible fraction, oxidizable fraction, and a residual fraction, with the predominant fractions being the reducible and acid-extractable fractions. Ninety-six percent of the extractable fraction in soil was desorbed into solution at pH = 3.0, and the content of the reducible fraction was observed to initially increase (when pH >4.0) and then decrease (when pH oxidizable fraction > acid-extractable fraction > residual fraction after the simulating leaching mining process. The change in pH was also found to have a larger influence on the acid-extractable and reducible fractions than the other two fractions. The proportion of the extractable fraction being leached was ca. 86%, and the reducible fraction was enriched along the migration direction of the leaching liquid. These results suggest that certain lead fractions may desorb again and contaminate the environment via acid rain, which provides significant information for environmental assessment and remediation after mining process. Graphical abstract ᅟ.

  16. Hydrogen. (United States)

    Bockris, John O'M


    The idea of a "Hydrogen Economy" is that carbon containing fuels should be replaced by hydrogen, thus eliminating air pollution and growth of CO₂ in the atmosphere. However, storage of a gas, its transport and reconversion to electricity doubles the cost of H₂ from the electrolyzer. Methanol made with CO₂ from the atmosphere is a zero carbon fuel created from inexhaustible components from the atmosphere. Extensive work on the splitting of water by bacteria shows that if wastes are used as the origin of feed for certain bacteria, the cost for hydrogen becomes lower than any yet known. The first creation of hydrogen and electricity from light was carried out in 1976 by Ohashi et al. at Flinders University in Australia. Improvements in knowledge of the structure of the semiconductor-solution system used in a solar breakdown of water has led to the discovery of surface states which take part in giving rise to hydrogen (Khan). Photoelectrocatalysis made a ten times increase in the efficiency of the photo production of hydrogen from water. The use of two electrode cells; p and n semiconductors respectively, was first introduced by Uosaki in 1978. Most photoanodes decompose during the photoelectrolysis. To avoid this, it has been necessary to create a transparent shield between the semiconductor and its electronic properties and the solution. In this way, 8.5% at 25 °C and 9.5% at 50 °C has been reached in the photo dissociation of water (GaP and InAs) by Kainthla and Barbara Zeleney in 1989. A large consortium has been funded by the US government at the California Institute of Technology under the direction of Nathan Lewis. The decomposition of water by light is the main aim of this group. Whether light will be the origin of the post fossil fuel supply of energy may be questionable, but the maximum program in this direction is likely to come from Cal. Tech.

  17. Contribution to the study of adsorption and desorption of volatile organic compounds on activated carbons; Contribution a l'etude de l'adsorption et de la desorption de composes organiques volatils chlores sur charbons actifs

    Energy Technology Data Exchange (ETDEWEB)

    Cosnier, F.


    Adsorption and desorption of water and chlorinated volatile organic compounds (VOCs) in static (adsorption isotherms) and dynamic conditions (breakthrough curves) have been performed on different activated carbons (ACs) (granulated ACs and activated carbons fibers) with different textural characteristics and surface chemistry. The main objective of this study is to separate the different component of a chlorinated VOCs mixture in the presence or not of water vapor. It appears that both porous texture and surface chemistry of ACs as physicochemical characteristics of the probes have a strong influence on their adsorption (or desorption) process (mechanism and kinetics). A special attention has been drawn on the influence of the water presence: at high relative humidity rate, ACs adsorption properties (adsorbed amount and kinetics) for chlorinated VOCs are strongly affected. Separation of the dichloromethane/trichloroethylene mixture has been successfully realized whatever the experimental conditions. Last, an exploratory study on the AC hydrophobisation possibilities by the grafting of non-polar groups in liquid phase has been undertaken in order to limit the water presence effects. (author)

  18. sup 1 H NMR studies of hydrogen and carbon monoxide chemisorption on the EUROPt-1 catalyst

    CERN Document Server

    Bouyssy, P X


    possible carbon monoxide-induced reorganisation of the surface sites available for hydrogen, following a carbon monoxide precoverage above a critical level. It also shows that carbon monoxide blocks hydrogen adsorption but not in the manner expected. No desorption of carbon monoxide was observed with gas phase infrared experiments even at hydrogen coverages approaching saturation. Secondly, to further the understanding of the dynamics of adsorbed hydrogen exchanging between the strongly bound and the weakly bound sites, proton relaxation NMR experiments were undertaken. T sub 1 and T sub 1 subrho measurements were carried out as a function of hydrogen coverage at room temperature and as a function of temperature at fixed hydrogen coverage. These experiments proved to be experimentally challenging and the data obtained do not show a clear enough trend to reach a significant conclusion as was firstly expected. A specially designed sup 1 H NMR probe, capable of holding a large quantity of catalyst sample for in ...

  19. Film growth, adsorption and desorption kinetics of indigo on SiO2 (United States)

    Scherwitzl, Boris; Resel, Roland; Winkler, Adolf


    Organic dyes have recently been discovered as promising semiconducting materials, attributable to the formation of hydrogen bonds. In this work, the adsorption and desorption behavior, as well as thin film growth was studied in detail for indigo molecules on silicon dioxide with different substrate treatments. The material was evaporated onto the substrate by means of physical vapor deposition under ultra-high vacuum conditions and was subsequently studied by Thermal Desorption Spectroscopy (TDS), Auger Electron Spectroscopy, X-Ray Diffraction, and Atomic Force Microscopy. TDS revealed initially adsorbed molecules to be strongly bonded on a sputter cleaned surface. After further deposition a formation of dimers is suggested, which de-stabilizes the bonding mechanism to the substrate and leads to a weakly bonded adsorbate. The dimers are highly mobile on the surface until they get incorporated into energetically favourable three-dimensional islands in a dewetting process. The stronger bonding of molecules within those islands could be shown by a higher desorption temperature. On a carbon contaminated surface no strongly bonded molecules appeared initially, weakly bonded monomers rather rearrange into islands at a surface coverage that is equivalent to one third of a monolayer of flat-lying molecules. The sticking coefficient was found to be unity on both substrates. The desorption energies from carbon covered silicon dioxide calculated to 1.67 ± 0.05 eV for multilayer desorption from the islands and 0.84 ± 0.05 eV for monolayer desorption. Corresponding values for desorption from a sputter cleaned surface are 1.53 ± 0.05 eV for multilayer and 0.83 ± 0.05 eV for monolayer desorption.

  20. Film growth, adsorption and desorption kinetics of indigo on SiO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Scherwitzl, Boris, E-mail:; Resel, Roland; Winkler, Adolf [Institute of Solid State Physics, Graz University of Technology, Petersgasse 16, A-8010 Graz (Austria)


    Organic dyes have recently been discovered as promising semiconducting materials, attributable to the formation of hydrogen bonds. In this work, the adsorption and desorption behavior, as well as thin film growth was studied in detail for indigo molecules on silicon dioxide with different substrate treatments. The material was evaporated onto the substrate by means of physical vapor deposition under ultra-high vacuum conditions and was subsequently studied by Thermal Desorption Spectroscopy (TDS), Auger Electron Spectroscopy, X-Ray Diffraction, and Atomic Force Microscopy. TDS revealed initially adsorbed molecules to be strongly bonded on a sputter cleaned surface. After further deposition a formation of dimers is suggested, which de-stabilizes the bonding mechanism to the substrate and leads to a weakly bonded adsorbate. The dimers are highly mobile on the surface until they get incorporated into energetically favourable three-dimensional islands in a dewetting process. The stronger bonding of molecules within those islands could be shown by a higher desorption temperature. On a carbon contaminated surface no strongly bonded molecules appeared initially, weakly bonded monomers rather rearrange into islands at a surface coverage that is equivalent to one third of a monolayer of flat-lying molecules. The sticking coefficient was found to be unity on both substrates. The desorption energies from carbon covered silicon dioxide calculated to 1.67 ± 0.05 eV for multilayer desorption from the islands and 0.84 ± 0.05 eV for monolayer desorption. Corresponding values for desorption from a sputter cleaned surface are 1.53 ± 0.05 eV for multilayer and 0.83 ± 0.05 eV for monolayer desorption.

  1. NQR application to the study of hydrogen dynamics in hydrogen-bonded molecular dimers

    Energy Technology Data Exchange (ETDEWEB)

    Asaji, Tetsuo, E-mail: [Nihon University, Department of Chemistry, College of Humanities and Sciences (Japan)


    The temperature dependences of {sup 1}H NMR as well as {sup 35}Cl NQR spin-lattice relaxation times T{sub 1} were investigated in order to study the hydrogen transfer dynamics in carboxylic acid dimers in 3,5-dichloro- and 2,6-dichlorobenzoic acids. The asymmetry energy A/ k{sub B} and the activation energy V/ k{sub B} for the hydrogen transfer were estimated to be 240 K and 900 K, and 840 K and 2500 K, respectively, for these compounds. In spite of a large asymmetric potential the quantum nature of hydrogen transfer is recognized in the slope of the temperature dependence of T{sub 1} on the low-temperature side of the T{sub 1} minimum. The NQR T{sub 1} measurements was revealed to be a good probe for the hydrogen transfer dynamics.

  2. Theoretical Studies of Hydrogen Storage Alloys.

    Energy Technology Data Exchange (ETDEWEB)

    Jonsson, Hannes


    Theoretical calculations were carried out to search for lightweight alloys that can be used to reversibly store hydrogen in mobile applications, such as automobiles. Our primary focus was on magnesium based alloys. While MgH{sub 2} is in many respects a promising hydrogen storage material, there are two serious problems which need to be solved in order to make it useful: (i) the binding energy of the hydrogen atoms in the hydride is too large, causing the release temperature to be too high, and (ii) the diffusion of hydrogen through the hydride is so slow that loading of hydrogen into the metal takes much too long. In the first year of the project, we found that the addition of ca. 15% of aluminum decreases the binding energy to the hydrogen to the target value of 0.25 eV which corresponds to release of 1 bar hydrogen gas at 100 degrees C. Also, the addition of ca. 15% of transition metal atoms, such as Ti or V, reduces the formation energy of interstitial H-atoms making the diffusion of H-atoms through the hydride more than ten orders of magnitude faster at room temperature. In the second year of the project, several calculations of alloys of magnesium with various other transition metals were carried out and systematic trends in stability, hydrogen binding energy and diffusivity established. Some calculations of ternary alloys and their hydrides were also carried out, for example of Mg{sub 6}AlTiH{sub 16}. It was found that the binding energy reduction due to the addition of aluminum and increased diffusivity due to the addition of a transition metal are both effective at the same time. This material would in principle work well for hydrogen storage but it is, unfortunately, unstable with respect to phase separation. A search was made for a ternary alloy of this type where both the alloy and the corresponding hydride are stable. Promising results were obtained by including Zn in the alloy.

  3. Ab-initio Hartree-Fock study of tritium desorption from Li{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Taniguchi, Masaki; Tanaka, Satoru [Tokyo Univ. (Japan). Faculty of Engineering


    Dissociative adsorption of hydrogen on Li{sub 2}O (110) surface has been investigated with ab-initio Hartree-Fock quantum chemical calculation technique. Heat of adsorption and potential energy surface for H{sub 2} dissociative adsorption was evaluated by calculating the total energy of the system. Calculation results on adsorption heat indicated that H{sub 2} adsorption is endothermic. However, when oxygen vacancy exists adjacent to the adsorption sites, heat of adsorption energy became less endothermic and the activation energy required to dissociate the H-H bonding was smaller than that for the terrace site. This is considered to be caused by the excess charge localized near the defect. (author)

  4. New vistas in the determination of hydrogen in aerospace engine metal alloys (United States)

    Danford, M. D.


    The application of diffusion theory to the analysis of hydrogen desorption data has been studied. From these analyses, important information concerning hydrogen solubilities and the nature of the hydrogen distributions in the metal has been obtained. Two nickel base alloys, Rene' 41 and Waspaloy, and one ferrous alloy, 4340 steel, were studied in this work. For the nickel base alloys, it was found that the hydrogen distributions after electrolytic charging conformed closely to those which would be predicted by diffusion theory. The hydrogen distributions in electrolytically charged 4340 steel, on the other hand, were essentially uniform in nature, which would not be predicted by diffusion theory. Finally, it has been found that the hydrogen desorption is completely explained by the nature of the hydrogen distribution in the metal, and that the 'fast' hydrogen is not due to surface and subsurface hydride formation, as was originally proposed.

  5. Two tools for applying chromatographic retention data to the mass-based identification of peptides during hydrogen/deuterium exchange experiments by nano-liquid chromatography/matrix-assisted laser desorption/ionization mass spectrometry. (United States)

    Gershon, P D


    Two tools are described for integrating LC elution position with mass-based data in hydrogen-deuterium exchange (HDX) experiments by nano-liquid chromatography/matrix-assisted laser desorption/ionization mass spectrometry (nanoLC/MALDI-MS, a novel approach to HDX-MS). The first of these, 'TOF2H-Z Comparator', highlights peptides in HDX experiments that are potentially misidentified on the basis of mass alone. The program first calculates normalized values for the organic solvent concentration responsible for the elution of ions in nanoLC/MALDI HDX experiments. It then allows the solvent gradients for the multiple experiments contributing to an MS/MS-confirmed peptic peptide library to be brought into mutual alignment by iteratively re-modeling variables among LC parameters such as gradient shape, solvent species, fraction duration and LC dead time. Finally, using the program, high-probability chromatographic outliers can be flagged within HDX experimental data. The role of the second tool, 'TOF2H-XIC Comparator', is to normalize the LC chromatograms corresponding to all deuteration timepoints of all HDX experiments of a project, to a common reference. Accurate normalization facilitates the verification of chromatographic consistency between all ions whose spectral segments contribute to particular deuterium uptake plots. Gradient normalization in this manner revealed chromatographic inconsistencies between ions whose masses were either indistinguishable or separated by precise isotopic increments. Copyright © 2010 John Wiley & Sons, Ltd.

  6. Hydrogen

    Directory of Open Access Journals (Sweden)

    John O’M. Bockris


    Full Text Available The idea of a “Hydrogen Economy” is that carbon containing fuels should be replaced by hydrogen, thus eliminating air pollution and growth of CO2 in the atmosphere. However, storage of a gas, its transport and reconversion to electricity doubles the cost of H2 from the electrolyzer. Methanol made with CO2 from the atmosphere is a zero carbon fuel created from inexhaustible components from the atmosphere. Extensive work on the splitting of water by bacteria shows that if wastes are used as the origin of feed for certain bacteria, the cost for hydrogen becomes lower than any yet known. The first creation of hydrogen and electricity from light was carried out in 1976 by Ohashi et al. at Flinders University in Australia. Improvements in knowledge of the structure of the semiconductor-solution system used in a solar breakdown of water has led to the discovery of surface states which take part in giving rise to hydrogen (Khan. Photoelectrocatalysis made a ten times increase in the efficiency of the photo production of hydrogen from water. The use of two electrode cells; p and n semiconductors respectively, was first introduced by Uosaki in 1978. Most photoanodes decompose during the photoelectrolysis. To avoid this, it has been necessary to create a transparent shield between the semiconductor and its electronic properties and the solution. In this way, 8.5% at 25 °C and 9.5% at 50 °C has been reached in the photo dissociation of water (GaP and InAs by Kainthla and Barbara Zeleney in 1989. A large consortium has been funded by the US government at the California Institute of Technology under the direction of Nathan Lewis. The decomposition of water by light is the main aim of this group. Whether light will be the origin of the post fossil fuel supply of energy may be questionable, but the maximum program in this direction is likely to come from Cal. Tech.


    African Journals Online (AJOL)

    industries, metal plating, and extraction of gold and silver from low grade ores. Other sources include emission from municipal solid waste incinerators, biomass burning, fossil fuel combustion including fuel emission, fumigation operation, production of coke and in cigarette smoke. In air, it is present as gaseous hydrogen ...


    African Journals Online (AJOL)

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    methyloxirane, respectively. According to the variations of chemical parameters throughout the processes, the mechanisms of both reactions have been proposed. KEY WORDS: Hydrogenation, Oxirane, Methyloxirane, Aluminium chloride, Propan-1-ol, Ethanol, HF, MP2,. DFT, B3LYP, lanl2dz basis set. INTRODUCTION.

  9. Activated aluminum hydride hydrogen storage compositions and uses thereof

    Energy Technology Data Exchange (ETDEWEB)

    Sandrock, Gary (Ringwood, NJ); Reilly, James (Bellport, NY); Graetz, Jason (Mastic, NY); Wegrzyn, James E. (Brookhaven, NY)


    In one aspect, the invention relates to activated aluminum hydride hydrogen storage compositions containing aluminum hydride in the presence of, or absence of, hydrogen desorption stimulants. The invention particularly relates to such compositions having one or more hydrogen desorption stimulants selected from metal hydrides and metal aluminum hydrides. In another aspect, the invention relates to methods for generating hydrogen from such hydrogen storage compositions.

  10. Resupply mechanism to a contaminated aquifer: A laboratory study of U(VI) desorption from capillary fringe sediments (United States)

    Um, Wooyong; Zachara, John M.; Liu, Chongxuan; Moore, Dean A.; Rod, Kenton A.


    Contaminated capillary fringe sediments are believed to function as long-term source of U(VI) to Hanford's 300 Area groundwater uranium plume that discharges to the Columbia River. The deep vadose zone at this site experiences seasonal water table elevation and water compositional changes in response to Columbia River stage. Batch and column desorption experiments of U(VI) were performed on two mildly contaminated sediments from this system that vary in hydrologic position to ascertain their U(VI) release behavior and factors controlling it. Solid phase characterization of the sediments was performed to identify mineralogic and chemical factors controlling U(VI) desorption. Low adsorbed U(VI) concentrations prevented spectroscopic analysis. The desorption behavior of U(VI) was different for the two sediments in spite of similar chemical and textural characteristics, and non-carbonate mineralogy. Adsorption strength and sorbed U(VI) lability was higher in the near-river sediment. The inland sediment displayed low sorbed U(VI) lability (˜10%) and measurable solid-phase carbonate content. Kinetic desorption was observed that was attributed to regeneration of labile U(VI) in the near river sediment, and carbonate mineral dissolution in the inland sediment. The desorption reaction was best described as an equilibrium surface complexation reaction. The noted differences in desorption behavior appear to result from U(VI) contamination and hydrologic history, as well as sediment carbonate content. Insights are provided on the dynamic adsorption/desorption behavior of contaminants in linked groundwater-river systems.

  11. A study of the efficiency of hydrogen liquefaction (United States)

    Baker, C. R.; Shaner, R. L.


    The use of liquid hydrogen as a jet aircraft fuel has a number of environmental and technological advantages over conventional fuels. The liquefaction of hydrogen requires a large expenditure of energy. There are many inefficiencies that are a part of any practical liquefaction process. Current technology was investigated for the best available system. Parametric studies were made to identify where inefficiencies occur and to optimize and integrate the component parts. Flowsheets are presented for a module that produces 250 tons per day of liquid hydrogen. Approximately ten of these modules is needed for a major airport in the 1990's. The advantages of producing a product with a minimum amount of ortho to para hydrogen conversion are pointed out. The optimum degree of conversion was determined for a liquid hydrogen product that will be used within a given time. An assessment was made regarding the potentials for improvement of the processing schemes and equipment over the next 10 to 25 years.

  12. SPS Ion Induced Desorption Experiment

    CERN Multimedia

    Maximilien Brice


    This experiment will give a study about the induced desorption from heavy ion (Indium ion run from week 45 in SPS T4-H8 area) impacting LHC type graphite collimator. 4 different samples are located in the 4 chambers 90° one to each other: pure graphite, graphite with copper coating, graphite with NEG coating, 316LN stainless steal (reference).

  13. Hydrogen storage material and process using graphite additive with metal-doped complex hydrides (United States)

    Zidan, Ragaiy [Aiken, SC; Ritter, James A [Lexington, SC; Ebner, Armin D [Lexington, SC; Wang, Jun [Columbia, SC; Holland, Charles E [Cayce, SC


    A hydrogen storage material having improved hydrogen absorbtion and desorption kinetics is provided by adding graphite to a complex hydride such as a metal-doped alanate, i.e., NaAlH.sub.4. The incorporation of graphite into the complex hydride significantly enhances the rate of hydrogen absorbtion and desorption and lowers the desorption temperature needed to release stored hydrogen.

  14. Studies of Modified Hydrogen Storage Intermetallic Compounds Used as Fuel Cell Anodes

    Directory of Open Access Journals (Sweden)

    Rui F. M. Lobo


    Full Text Available The possibility of substituting Pt/C with the hydrogen storage alloy MlNi3.6Co0.85Al0.3Mn0.3 as the anode active material of a proton exchange membrane fuel cell system has been analyzed. The electrochemical properties indicate that a much more electrochemically active anode is obtained by impregnating the active material loaded anode in a Nafion proton conducting polymer. Such performance improvement might result from the increase of three-phase boundary sites or length in the gas diffusion electrode where the electrochemical reaction occurs. The experimental data revealed that the membrane electrode assembly (MEA shows better results when the anode active material, MlNi3.6Co0.85Al0.3Mn0.3, is treated with a hot alkaline KBH4 solution, and then chemically coated with 3 wt.% Pd. The MEA with the aforesaid modification presents an enhanced surface capability for hydrogen adsorption, and has been studied by molecular beam-thermal desorption spectrometry.

  15. Study of hydrogen production from wind power in Algeria

    Energy Technology Data Exchange (ETDEWEB)

    Aiche-Hamane, Lilia; Belhamel, Maiouf; Benyoucef, Boumedienne; Hamane, Mustapha [Centre for Development of Renewable Energies (CDER), Alger (Algeria)


    An overview of the potentiality of hydrogen production from wind power in Algeria has been given in this study. Wind resource assessment has been presented in cartographic form and windy sites have been identified for wind power application. A system constituted by a wind turbine, an electrolyser and a power conditioning device have been proposed for the study of hydrogen production in the southwest region of Algeria. For this purpose, the transient system simulation program (TRNSYS) have been used. The results obtained showed the sensitivity of hydrogen production to the wind resource trend and the importance of optimisation of the electrolyser according to the power produced by the wind turbine. (orig.)

  16. Sorption-desorption studies on tuff. II. Continuation of studies with samples from Jackass Flats, Nevada and initial studies with samples from Yucca Mountain, Nevada

    Energy Technology Data Exchange (ETDEWEB)

    Vine, E.N.; Aguilar, R.D.; Bayhurst, B.P.


    Distruibution coefficients were determined by a static (batch) technique for sorption-desorption of radionuclides between tuffs from drill holes UE25a No. 1 and J-13 at the Nevada Test Site and water from well J-13. Measurements were performed under atmospheric and controlled atmosphere conditions. Under atmospheric conditions tuffs high in zeolite minerals had sorption ratios of {similar_to}10{sup 3} to 10{sup 4} ml/g with Sr, Cs, Ba, Ce, Eu, Am, and Pu. For tuffs similar mineralogically to a microgranite the sorption ratios were {similar_to}10{sup 2} to 10{sup 3} ml/g. Values for U and Tc were obtained under controlled atmosphere (< 0.2 ppM 0{sub 2}) conditions. Studies were also begun to measure distribution ratios by a dynamic (column) technique. The ratios obtained for the elements studied, Sr, Cs, and Ba, were similar to, although lower than, those obtained by batch methods.

  17. Hydrogen Bonding and Vibrational Spectroscopy: A Theoretical Study (United States)

    Chaban, Galina M.


    Effects of hydrogen bonding on vibrational spectra are studied for several hydrogen-bonded complexes, in which hydrogen bonding ranges from weak (25 kcal/mol). The systems studied include complexes of inorganic acids and salts with water and ammonia, as well as complexes of several organic molecules (nitriles and amino acids) with water. Since anharmonic effects are very strong in hydrogen-bonded systems, anharmonic vibrational frequencies and infrared intensities are computed using the correlation-corrected vibrational self-consistent field (CC-VSCF) method with ab initio potential surfaces at the MP2 and CCSD(T) levels. The most common spectral effects induced by hydrogen bonding are red shifts of stretching vibrational frequencies ranging from approx.200/cm to over 2000/cm and significant increases of infrared intensities for those bonds that participate in hydrogen bonding. However, some systems (e.g. nitrile-water complexes) exhibit shifts in the opposite direction (to the blue) upon formation of hydrogen bonds.

  18. Study of radiation chemistry in solids using solid hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Kumada, Takayuki [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment


    Having simple and highly symmetric structure, solid hydrogen is a useful matrix on the study of radiation-chemical processes in solid phase which have been less understood in previous studies. We have found three outstanding findings: resonance effects on the tunneling reaction H+H{sub 2} {yields} H{sub 2} + H, effects of pressure on the dissociation and recombination of H{sub 2} molecules in solid hydrogen, and high-resolution ESR spectroscopy using a solid parahydrogen matrix. (author)

  19. First-Principles Studies on Deoxidizing Mechanism of V2O5 via Hydrogen (United States)

    Zhang, Yanning; Jin, Mengting

    With its high melting point, good plasticity and good corrosion resistance at low temperatures, vanadium has been widely used in the industries of iron and steel, aviation, energy storage, etc. However, the traditional manufacturing technologies of pure vanadium are usually connected with complex manufacturing processes, high costs and serious environment pollution, which more or less hindered its further applications. Recently, hydrogen gas has been considered as a promising reducing agent of V2O5, but experimental studies of deoxidization process of V2O5 single crystal surfaces were found to be extremely difficult. In this work, we perform extensive ab initio studies on the structural and electronic properties of different V2O5 surfaces, as well as the adsorption sites, diffusion and desorption processes of H on these surfaces as a dependence of depth. We found that H atoms adsorb at oxygen site to form surface hydroxyl (OH-) and further to form H2O on V2O5(010) surfaces, and the latter is easier to be desorbed compared with the former. But the desorption of H2O causes significant surface reconstructions, which makes the further deoxidization of V2O5 difficult, particularly on the V2O5 single-layer. Our theoretical results are instructive for understandings of the reduction mechanism of V2O5 by using a green agent of H2, and furthermore for the design of new experiments. Work was supported by the startup fund of China Thousand Young Talents, and National Basic Research Program of China (973 program, No: 2013CB934700). The calculations were supported by Tianhe2-JK in Beijing Computational Science Research Center.

  20. Adsorption of molecular hydrogen on an ultrathin layer of Ni(111) hydride

    NARCIS (Netherlands)

    Shan, J. J.; Kleyn, A. W.; Juurlink, L. B. F.


    We have used high resolution electron energy loss spectroscopy and temperature-programmed desorption to study the interaction of atomic hydrogen with Ni(1 1 1). Our results agree mostly with previous reports. We find that exposing Ni(1 1 1) to atomic hydrogen below 90 K leads to a 125 K TPD feature

  1. Energetics of hydrogen bonding in proteins: a model compound study.


    Habermann, S. M.; Murphy, K. P.


    Differences in the energetics of amide-amide and amide-hydroxyl hydrogen bonds in proteins have been explored from the effect of hydroxyl groups on the structure and dissolution energetics of a series of crystalline cyclic dipeptides. The calorimetrically determined energetics are interpreted in light of the crystal structures of the studied compounds. Our results indicate that the amide-amide and amide-hydroxyl hydrogen bonds both provide considerable enthalpic stability, but that the amide-...

  2. Solvent-Assisted Desorption of 2,5-Lutidine from Polyurethane Films. (United States)

    Boyne, Devon A; Varady, Mark J; Lambeth, Robert H; Eikenberg, Janlyn H; Bringuier, Stefan A; Pearl, Thomas P; Mantooth, Brent A


    A fundamental understanding of chemical interactions and transport mechanisms that result from introducing multiple chemical species into a polymer plays a key role in the development and optimization of membranes, coatings, and decontamination formulations. In this study, we explore the solvent-assisted desorption of a penetrant (2,5-lutidine) in polyurethane with aprotic (acetonitrile) and protic (methanol) solvents. Chemical interactions between solvent, penetrant, and polymer functional groups are characterized via time-resolved Fourier transform infrared spectroscopy (FTIR) during single and multicomponent exposures. For both solvents, an increase in the extraction rate of the penetrant is observed when the solvent is applied during desorption. Inspection of the FTIR spectra reveals two potential mechanisms that facilitate the enhanced desorption rate: (1) penetrant/solvent competition for hydrogen donor groups on the polymer backbone and (2) disruption of the self-interaction (cohesive forces) between neighboring polymer chains. Finally, the aprotic solvent is found to generate an order of magnitude greater desorption rate of the penetrant, which is attributed to a greater disruption of the self-interaction during penetrant desorption compared to the protic solvent and the inability of an aprotic solvent to form larger and potentially slower penetrant-solvent complexes.

  3. A study on the solar hydrogen production techniques

    Energy Technology Data Exchange (ETDEWEB)

    Bozoglan, Elif [Department of Management, Taris Olive Oil, Agricultural, Industrial and Commercial Company, (Turkey); Midilli, Adnan [Energy Technologies, Turgut Kiran Maritime College, Marine Engineering, Rize University (Turkey); Hepbasli, Arif [Department of Mechanical Engineering, College of Engineering, King Saud University (Saudi Arabia)


    With the depletion of fossil fuels and the rising concerns about the environment, interest in green energy, which is both sustainable and clean, is growing. Among the different techniques, solar energy based hydrogen production appears to be one of the simpler and more convenient methods. Several solar hydrogen production methods exist and the aim of this paper is to determine the environmental and sustainability performances of an electrolyser. A solar hydrogen system was designed to meet the demands of 100 families in Misurata, Libya, whose average consumption is 268 kW and an exergy analysis was performed on the system. Results showed that the exergy destruction factor was 0.14 and the environmental destruction factor was 0.16. This study demonstrated that producing hydrogen using solar energy is an environmentally friendly and sustainable method which does not generate any greenhouse gases in the operating stage.

  4. Adsorption/desorption of Direct Yellow 28 on apatitic phosphate: Mechanism, kinetic and thermodynamic studies

    Directory of Open Access Journals (Sweden)

    H. El Boujaady


    Full Text Available In this study, the adsorption potential of apatitic tricalcium phosphate for the removal of Direct Yellow 28 (DY28 from aqueous solution has been investigated by using batch mode experiments. The effects of different parameters such as pH, adsorbent dosage, initial dye concentration, contact time, addition of ions and temperature have been studied to understand the adsorption behavior of the adsorbent under various conditions. The adsorbent has been characterized by pHzpc measurement, chemical analyses, FTIR, XRD and TEM. The Langmuir and Freundlich models are found to be the best to describe the equilibrium isotherm data, with a maximum monolayer adsorption capacity of 67.02 mg g−1. Thermodynamic parameters including the Gibbs free energy ΔG, enthalpy ΔH, and entropy ΔS have revealed that the adsorption of DY28 on the apatitic tricalcium phosphate is feasible, spontaneous and endothermic. Among the kinetic models tested for apatitic tricalcium phosphate, the pseudo-second-order model fits the kinetic data well. The introduction of orthophosphate ions in the medium causes a decrease of adsorption. The addition of Ca2+ ions favors the adsorption. The results of this study have demonstrated the effectiveness and feasibility of the apatitic tricalcium phosphate for the removal of DY28 from aqueous solution.

  5. Study of residual oil in Bay Jimmy sediment 5 years after the Deepwater Horizon oil spill: Persistence of sediment retained oil hydrocarbons and effect of dispersants on desorption. (United States)

    Duan, Jun; Liu, Wen; Zhao, Xiao; Han, Yuling; O'Reilly, S E; Zhao, Dongye


    The 2010 Deepwater Horizon (DwH) oil spill contaminated ~1,773km of the Gulf of Mexico shorelines. Yet, few field data are available on the long-term fate and persistency of sediment-retained oil. While an unprecedented amount of oil dispersants was applied, the effects of oil dispersants on desorption of field aged oil remain unknown. This study aimed to investigate the abundance, distributions and physico-chemical availability of the oil retained in Bay Jimmy sediment, Louisiana, five years after the DwH oil spill, and to determine the effects of two model oil dispersants on the desorption potential of the residual oil. Total petroleum hydrocarbons (TPHs), n-alkanes and polycyclic aromatic hydrocarbons (PAHs) in the sediment were analyzed and compared with those in the crude oil and the pre-DwH levels, and batch desorption kinetic tests were carried out to quantify the dispersant effects on the desorption rate and extent. The biomarker hopanes profile and diagnostic ratio were analyzed, which confirmed the origin and persistence of the sediment-retained oil. After five-year natural weathering, the oil level in the sediment remained orders of magnitude higher than the pre-spill level. Nearly all low-molecular-weight n-alkanes and 2-ring PAHs had been degraded. Oil dispersants, SPC 1000 and Corexit EC9500A, were able to enhance solubilization of the sediment-retained oil upon resuspension of the sediment. Successive desorption experiments indicated that 71.6% of TPHs, 74.8% of n-alkanes, and 91.9% of PAHs in the sediment remained highly stable and hardly desorbable by seawater; yet, addition of 18mg/L of SPC 1000 enhanced the desorption and lowered these fractions to 57.3%, 68.1%, and 81.4%, respectively. The findings are important for understanding the natural weathering rate and persistence of oil residual and the effects of dispersants on the physical and biological availabilities of aged oil in coastal sediments. Copyright © 2017 Elsevier B.V. All rights

  6. Distribution of terfenadine and its metabolites in locusts studied by desorption electrospray ionization mass spectrometry imaging

    DEFF Research Database (Denmark)

    Olsen, Line Rørbæk; Hansen, Steen Honoré; Janfelt, Christian


    imaging studies on insects, a method for cryosectioning of whole locusts was developed, and the distributions of a number of endogenous compounds are reported, including betaine and a number of amino acids and phospholipids. Terfenadine was detected in the stomach region and the intestine walls, whereas...... three different metabolites—terfenadine acid (fexofenadine), terfenadine glucoside, and terfenadine phosphate—were detected in significantly smaller amounts and only in the unexcreted feces in the lower part of the intestine. The use of MS/MS imaging was necessary in order to detect the metabolites...

  7. A study of spin isomer conversion kinetics in supercritical fluid hydrogen for cyrogenic fuel storage technologies (United States)

    Matthews, Manyalibo J.; Petitpas, Guillaume; Aceves, Salvador M.


    A detailed kinetic study of para-ortho hydrogen conversion under supercritical conditions using rotational Raman scattering is presented. Isochoric measurements of initially low ortho concentrations over temperatures 32 hydrogen fuel tank dormancy performance for hydrogen-power vehicles.

  8. Hydrogen storage development

    Energy Technology Data Exchange (ETDEWEB)

    Thomas, G.J.; Guthrie, S.E. [Sandia National Labs., Livermore, CA (United States)


    A summary of the hydride development efforts for the current program year (FY98) are presented here. The Mg-Al-Zn alloy system was studied at low Zn levels (2--4 wt%) and midrange Al contents (40--60 wt%). Higher plateau pressures were found with Al and Zn alloying in Mg and, furthermore, it was found that the hydrogen desorption kinetics were significantly improved with small additions of Zn. Results are also shown here for a detailed study of the low temperature properties of Mg{sub 2}NiH{sub 4}, and a comparison made between conventional melt cast alloy and the vapor process material.

  9. Pyrrole Hydrogenation over Rh(111) and Pt(111) Single-Crystal Surfaces and Hydrogenation Promotion Mediated by 1-Methylpyrrole: A Kinetic and Sum-Frequency Generation Vibrational Spectroscopy Study

    Energy Technology Data Exchange (ETDEWEB)

    Kliewer, Christopher J.; Bieri, Marco; Somorjai, Gabor A.


    Sum-frequency generation (SFG) surface vibrational spectroscopy and kinetic measurements using gas chromatography have been used to study the adsorption and hydrogenation of pyrrole over both Pt(111) and Rh(111) single-crystal surfaces at Torr pressures (3 Torr pyrrole, 30 Torr H{sub 2}) to form pyrrolidine and the minor product butylamine. Over Pt(111) at 298 K it was found that pyrrole adsorbs in an upright geometry cleaving the N-H bond to bind through the nitrogen evidenced by SFG data. Over Rh(111) at 298 K pyrrole adsorbs in a tilted geometry relative to the surface through the p-aromatic system. A pyrroline surface reaction intermediate, which was not detected in the gas phase, was seen by SFG during the hydrogenation over both surfaces. Significant enhancement of the reaction rate was achieved over both metal surfaces by adsorbing 1-methylpyrrole before reaction. SFG vibrational spectroscopic results indicate that reaction promotion is achieved by weakening the bonding between the N-containing products and the metal surface because of lateral interactions on the surface between 1-methylpyrrole and the reaction species, reducing the desorption energy of the products. It was found that the ring-opening product butylamine was a reaction poison over both surfaces, but this effect can be minimized by treating the catalyst surfaces with 1-methylpyrrole before reaction. The reaction rate was not enhanced with elevated temperatures, and SFG suggests desorption of pyrrole at elevated temperatures.

  10. Quartz crystal microbalance study of ionic strength and pH-dependent polymer conformation and protein adsorption/desorption on PAA, PEO, and mixed PEO/PAA brushes. (United States)

    Delcroix, M F; Demoustier-Champagne, S; Dupont-Gillain, C C


    The conformation of polymer chains grafted on a substrate influences protein adsorption. In a previous study, adsorption/desorption of albumin was demonstrated on mixed poly(ethylene oxide) (PEO)/poly(acrylic acid) (PAA) brushes, triggered by solutions of adequate pH and ionic strength (I). In the present work, homolayers of PEO or PAA are submitted to saline solutions with pH from 3 to 9 and I from 10(-5) to 10(-1) M, and their conformation is evaluated in real time using quartz crystal microbalance with dissipation monitoring (QCM-D). Shrinkage/swelling of PAA chains and hydration and salt condensation in the brush are evidenced. The adsorption of human serum albumin (HSA) onto such brushes is also monitored in these different saline solutions, leading to a deep understanding of the influence of polymer chain conformation, modulated by pH and I, on protein adsorption. A detailed model of the conformation of PEO/PAA mixed brushes depending on pH and I is then proposed, providing a rationale for the identification of conditions for the successive adsorption and desorption of proteins on such mixed brushes. The adsorption/desorption of albumin on PEO/PAA is demonstrated using QCM-D.

  11. Study of CeO₂ Modified AlNi Mixed Pillared Clays Supported Palladium Catalysts for Benzene Adsorption/Desorption-Catalytic Combustion. (United States)

    Li, Jingrong; Zuo, Shufeng; Yang, Peng; Qi, Chenze


    A new functional AlNi-pillared clays (AlNi-PILC) with a large surface area and pore volume was synthesized. The performance of adsorption/desorption-catalytic combustion over CeO 2- modified Pd/AlNi-PILC catalysts was also studied. The results showed that the d 001 -value and specific surface area ( S BET ) of AlNi-PILC reached 2.11 nm and 374.8 m²/g, respectively. The large S BET and the d 001 -value improved the high capacity for benzene adsorption. Also, the strong interaction between PdCe mixed oxides and AlNi-PILC led to the high dispersion of PdO and CeO₂ on the support, which was responsible for the high catalytic performance. Especially, 0.2% Pd/12.5% Ce/AlNi-PILC presented high performance for benzene combustion at 240 °C and high CO₂ selectivity. Also, the combustion temperatures were lower compared to the desorption temperatures, which demonstrated that it could accomplish benzene combustion during the desorption process. Furthermore, its activity did not decrease after continuous reaction for 1000 h in dry air, and it also displayed good resistance to water and the chlorinated compound, making it a promising catalytic material for the elimination of volatile organic compounds.

  12. Prospects for hydrogen storage in graphene. (United States)

    Tozzini, Valentina; Pellegrini, Vittorio


    Hydrogen-based fuel cells are promising solutions for the efficient and clean delivery of electricity. Since hydrogen is an energy carrier, a key step for the development of a reliable hydrogen-based technology requires solving the issue of storage and transport of hydrogen. Several proposals based on the design of advanced materials such as metal hydrides and carbon structures have been made to overcome the limitations of the conventional solution of compressing or liquefying hydrogen in tanks. Nevertheless none of these systems are currently offering the required performances in terms of hydrogen storage capacity and control of adsorption/desorption processes. Therefore the problem of hydrogen storage remains so far unsolved and it continues to represent a significant bottleneck to the advancement and proliferation of fuel cell and hydrogen technologies. Recently, however, several studies on graphene, the one-atom-thick membrane of carbon atoms packed in a honeycomb lattice, have highlighted the potentialities of this material for hydrogen storage and raise new hopes for the development of an efficient solid-state hydrogen storage device. Here we review on-going efforts and studies on functionalized and nanostructured graphene for hydrogen storage and suggest possible developments for efficient storage/release of hydrogen under ambient conditions.

  13. A Study on Thermal Desorption of Deuterium in D-loaded SS316LN for ITER Tritium Removal System

    Energy Technology Data Exchange (ETDEWEB)

    Park, Myungchul; Kim, Heemoon; Ahn, Sangbok [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of); Kim, Jaeyong; Lee, Sanghwa; LanAhn, Nguyen Thi [Hanyang University, Seoul (Korea, Republic of)


    Because Type B radwaste includes tritium on its inside, especially at vicinity of surface, tritium removal from the radwaste is a matter of concern in terms of the radwaste processes. Tritium behavior in materials is related with temperature. Considering a diffusion process, it is expected that tritium removal efficiency is enhanced with increasing baking temperature. However, there is a limitation about temperature due to facility capacity and economic aspect. Therefore, it is necessary to investigate the effect of temperature on the desorption behavior of Tritium in ITER materials. TDS analysis was performed in SS316LN loaded at 120, 240 and 350 °C. D2 concentration and the desorption peak temperature increased with increasing loading temperature. Using peak shift method with three ramp rates of 0.166, 0.332, and 0.5 °C/sec, trap activation energy of D in SS316LN loaded at 350 °C was 56 kJ/mol.

  14. Experimental study and modelling of water sorption/desorption isotherms on two agricultural products: Apple and carrot (United States)

    Timoumi, S.; Zagrouba, F.; Mihoubi, D.; Tlili, M. M.


    This work is focused on some properties of dried apple (Red Chief) and carrot (Misky). Water sorption isotherms of carrot and apple were investigated at three temperatures: 30, 40 and 60°C, corresponding to drying temperatures, by the static method consisting of the use of different sulphuric acid solutions. Guggenheim-Anderson-de Boer (G.A.B) model is found to describe the experimental curves better than Henderson, Hasley and Oswin models with a correlation coefficient superior to 0.97 for both products. The hysteresis phenomenon was clearly observed in the case of apple isotherms. The experimental data were also used to determine the isosteric enthalpy of desorption of apple and carrot. The isosteric enthalpy of desorption decreased with increase in moisture content and the trend became asymptotic.

  15. Experimental study of water desorption isotherms and thin-layer convective drying kinetics of bay laurel leaves (United States)

    Ghnimi, Thouraya; Hassini, Lamine; Bagane, Mohamed


    The aim of this work is to determine the desorption isotherms and the drying kinetics of bay laurel leaves ( Laurus Nobilis L.). The desorption isotherms were performed at three temperature levels: 50, 60 and 70 °C and at water activity ranging from 0.057 to 0.88 using the statistic gravimetric method. Five sorption models were used to fit desorption experimental isotherm data. It was found that Kuhn model offers the best fitting of experimental moisture isotherms in the mentioned investigated ranges of temperature and water activity. The Net isosteric heat of water desorption was evaluated using The Clausius-Clapeyron equation and was then best correlated to equilibrium moisture content by the empirical Tsami's equation. Thin layer convective drying curves of bay laurel leaves were obtained for temperatures of 45, 50, 60 and 70 °C, relative humidity of 5, 15, 30 and 45 % and air velocities of 1, 1.5 and 2 m/s. A non linear regression procedure of Levenberg-Marquardt was used to fit drying curves with five semi empirical mathematical models available in the literature, The R2 and χ2 were used to evaluate the goodness of fit of models to data. Based on the experimental drying curves the drying characteristic curve (DCC) has been established and fitted with a third degree polynomial function. It was found that the Midilli Kucuk model was the best semi-empirical model describing thin layer drying kinetics of bay laurel leaves. The bay laurel leaves effective moisture diffusivity and activation energy were also identified.

  16. A study on hydrogen mixing and transport in the containment

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Hee Dong; Hong, Seong Wan; Yoo, Kun Joong [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)


    This report deals with the regulation and research status for hydrogen burn that can be occurred in severe accidents and the possibility of the local detonation through the analysis of the local hydrogen concentration in the containment. In this study, CONTAIN version 1.12 which can model integrated ex-vessel phenomena during the severe accidents is used. To predict the local hydrogen concentration, containment is divided into sixteen sub-compartments taking into account geometric characteristics of Ulchin 3,4 NPP. Because the local hydrogen concentration depends upon accident sequences, the accident sequence for TMLB` and medium LOCA which are predicted to generate more hydrogen among accident sequences are considered. The thermal hydraulic primary system source data and the corium composition data were adopted from the MAAP calculation results. The sensitivity study is also performed to examine the effect of the equivalent fraction of zirconium oxidation in the reactor vessel and flow loss coefficient between flow path. The result of this study can be used as base data to install the igniters that is considered to prevent a detonation. (Author) 15 refs., 35 figs., 12 tabs.


    Directory of Open Access Journals (Sweden)

    W. Bendaikha


    Full Text Available Hydrogen is a sustainable fuel option and one of the potential solutions for the current energy and environmental problems. In this study hydrogen is produced using a hydrogen generator with a Proton Exchange Membrane (PEM electrolyser. An experimental study is done in the Center of Development of the Renewable Energy, Algiers, Algeria.The experimental device contains essentially a photovoltaic module, a PEM electrolyser, a gasometer and the devices of measures of characteristics of the PEM electrolyser as well as two pyranometers for the horizontal and diffuse global radiance registration. This system in pilots scale is permitted on the one hand, to measured and analyzed the characteristics: of the PEM electrolyser for two different pressures of working (Patm and P=3 bar, on the other hand, to study the volume of hydrogen produces in the time with different sources of electrical power (generator, photovoltaic module, fluorescent lamp, the efficiency for every case is calculated and compared. We present in this paper the variation of the solar hydrogen flow rate produced according to the global radiance and according to the time for a typical day’s of August.

  18. Study on Hydrogen Gas concentration to Voltage and Resistance using Semiconductor Hydrogen Gas Sensor

    Directory of Open Access Journals (Sweden)

    Ahmad Arif Hasibuan


    Full Text Available Study on hydrogen gas concentration to changes in voltage and resistance using semiconductor hydrogen gas sensor has been done. The system which has been designed will measure any changes in the voltage and resistance of the sensor automatically when the sensor is given a variation of concentration on hydrogen gas. On the condition of gas with low concentration, the sensor output voltage obtained worth 0:08 Volt and the sensor resistance value of 180 KΩ. On the increase in gas concentration causes an increase in sensor output voltage and a decrease in the value of resistance Studi tentang pengaruh konsentrasi kadar gas hidrogen terhadap perubahan tegangan dan resistansi menggunakan sensor gas hidrogen berbasis semikonduktor telah berhasil dilakukan. Sistem yang telah dirancang akan mengukur setiap perubahan tegangan dan resistansi secara digital pada sensor saat diberikan variasi terhadap konsentrasi kadar gas hidrogen. Pada kondisi gas dengan konsentrasi rendah diperoleh tegangan output sensor senilai 0.08 Volt dan nilai resistansi sensor sebesar 180 KΩ. Pada peningkatan konsentrasi gas menyebabkan peningkatan tegangan output sensor dan sebaliknya terjadi penurunan pada nilai resistansi

  19. Hydrogen in carbon foils made by DC glow discharge in ethylene

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, P.; Armour, D.G. (Salford Univ. (UK). Dept. of Electrical Engineering); England, J.B.A. (Birmingham Univ. (UK). Dept. of Physics); Tait, N.R.S.; Tolfree, D.W.L. (Science and Engineering Research Council, Daresbury (UK). Daresbury Lab.)


    Thermal desorption has been studied from thin films of carbon prepared by dc glow discharge in ethylene. The only gases released in significant quantities are hydrogen and methane. Both releases can be characterised by a continuum of activation energies but the methane release peaks at a lower temperature than that from hydrogen. The estimated total hydrogen release is compared with the hydrogen content determined by nuclear scattering experiments. Infrared studies suggest that the majority of CH/sub 2/ and CH/sub 3/ bonds can be ruptured by annealing at 300/sup 0/C, a temperature well below the hydrogen and methane release rate maxima. Possible hydrogen bonding modes and desorption mechanisms are discussed.

  20. Surface science and electrochemical studies of metal-modified carbides for fuel cells and hydrogen production (United States)

    Kelly, Thomas Glenn

    Carbides of the early transition metals have emerged as low-cost catalysts that are active for a wide range of reactions. The surface chemistry of carbides can be altered by modifying the surface with small amounts of admetals. These metal-modified carbides can be effective replacements for Pt-based bimetallic systems, which suffer from the drawbacks of high cost and low thermal stability. In this dissertation, metal-modified carbides were studied for reactions with applications to renewable energy technologies. It is demonstrated that metal-modified carbides possess high activity for alcohol reforming and electrochemical hydrogen production. First, the surface chemistry of carbides towards alcohol decomposition is studied using density functional theory (DFT) and surface science experiments. The Vienna Ab initio Simulation Package (VASP) was used to calculate the binding energies of alcohols and decomposition intermediates on metal-modified carbides. The calculated binding energies were then correlated to reforming activity determined experimentally using temperature programmed desorption (TPD). In the case of methanol decomposition, it was found that tungsten monocarbide (WC) selectively cleaved the C-O bond to produce methane. Upon modifying the surface with a single layer of metal such as Ni, Pt, or Rh, the selectivity shifted towards scission of the C-H bonds while leaving the C-O bond intact, producing carbon monoxide (CO) and H2. High resolution energy loss spectroscopy (HREELS) was used to examine the bond breaking sequence as a function of temperature. From HREELS, it was shown that the surfaces followed an activity trend of Rh > Ni > Pt. The Au-modified WC surface possessed too low of a methanol binding energy, and molecular desorption of methanol was the most favorable pathway on this surface. Next, the ability of Rh-modified WC to break the C-C bond of C2 and C3 alcohols was demonstrated. HREELS showed that ethanol decomposed through an acetaldehyde

  1. A Hydrogen-Deuterium Exchange Study on Nickel-based Binary-Ternary Amorphous and Crystalline Membranes (United States)

    Adibhatla, Anasuya

    to determine the heat of hydrogen absorption and desorption on the alloy surface. Electrochemical Impedance Spectroscopy was conducted on the membranes to determine the surface resistance and it was found that Ni64Zr36 as-spun ribbon displayed highest resistance while Ni60Ta20Zr20 showed lowest resistance. Absorption studies on Ni60V 40 binary alloy and Ni60V20Zr20 ternary alloy indicated that the addition of Zr to these non-coated alloys increased the hydrogen solubility in the bulk. SEM and TEM analyses showed the presence of possible nano crystalline phases in Ni64Zr36 membrane. XRD and SEM studies conducted on post treated samples showed the possible phase segregation of Ni and ZrO2. Ni60Nb40 did not show any phase transformations after hydrogen heat treated unlike its ternary composition, Ni60Nb20Zr20. It is noteworthy to mention that bubbles were observed during SEM on Ni 64Zr36 post-treated sample on the surface due to possible hydrogen trapping and subsequent release of hydrogen gas.

  2. Overview of Two Hydrogen Energy Storage Studies: Wind Hydrogen in California and Blending in Natural Gas Pipelines (Presentation)

    Energy Technology Data Exchange (ETDEWEB)

    Melaina, M. W.


    This presentation provides an overview of two NREL energy storage studies: Wind Hydrogen in California: Case Study and Blending Hydrogen Into Natural Gas Pipeline Networks: A Review of Key Issues. The presentation summarizes key issues, major model input assumptions, and results.

  3. Study on space charge compensation in negative hydrogen ion beam

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, A. L.; Chen, J. E. [University of Chinese Academy of Sciences, Beijing 100049 (China); State Key Laboratory of Nuclear Physics and Technology, Institute of Heavy Ion Physics, School of Physics, Peking University, Beijing 100871 (China); Peng, S. X., E-mail:; Ren, H. T.; Zhang, T.; Zhang, J. F.; Xu, Y.; Guo, Z. Y. [State Key Laboratory of Nuclear Physics and Technology, Institute of Heavy Ion Physics, School of Physics, Peking University, Beijing 100871 (China)


    Negative hydrogen ion beam can be compensated by the trapping of ions into the beam potential. When the beam propagates through a neutral gas, these ions arise due to gas ionization by the beam ions. However, the high neutral gas pressure may cause serious negative hydrogen ion beam loss, while low neutral gas pressure may lead to ion-ion instability and decompensation. To better understand the space charge compensation processes within a negative hydrogen beam, experimental study and numerical simulation were carried out at Peking University (PKU). The simulation code for negative hydrogen ion beam is improved from a 2D particle-in-cell-Monte Carlo collision code which has been successfully applied to H{sup +} beam compensated with Ar gas. Impacts among ions, electrons, and neutral gases in negative hydrogen beam compensation processes are carefully treated. The results of the beam simulations were compared with current and emittance measurements of an H{sup −} beam from a 2.45 GHz microwave driven H{sup −} ion source in PKU. Compensation gas was injected directly into the beam transport region to modify the space charge compensation degree. The experimental results were in good agreement with the simulation results.

  4. Hydrogen adsorption on bimetallic PdAu(111) surface alloys

    DEFF Research Database (Denmark)

    Takehiro, Naoki; Liu, Ping; Bergbreiter, Andreas


    The adsorption of hydrogen on structurally well defined PdAu-Pd(111) monolayer surface alloys was investigated in a combined experimental and theoretical study, aiming at a quantitative understanding of the adsorption and desorption properties of individual PdAu nanostructures. Combining the stru...... into the physical effects underlying the observed adsorption behavior. Consequences of these findings for the understanding of hydrogen adsorption on bimetallic surfaces in general are discussed.......The adsorption of hydrogen on structurally well defined PdAu-Pd(111) monolayer surface alloys was investigated in a combined experimental and theoretical study, aiming at a quantitative understanding of the adsorption and desorption properties of individual PdAu nanostructures. Combining...... and high resolution electron energy loss spectroscopy (HREELS) provides conclusions on the minimum ensemble size for dissociative adsorption of hydrogen and on the adsorption energies on different sites active for adsorption. Density functional theory (DFT) based calculations give detailed insight...

  5. Technical and economic aspects of hydrogen storage in metal hydrides (United States)

    Schmitt, R.


    The recovery of hydrogen from such metal hydrides as LiH, MgH2, TiH2, CaH2 and FeTiH compounds is studied, with the aim of evaluating the viability of the technique for the storage of hydrogen fuel. The pressure-temperature dependence of the reactions, enthalpies of formation, the kinetics of the hydrogen absorption and desorption, and the mechanical and chemical stability of the metal hydrides are taken into account in the evaluation. Economic aspects are considered. Development of portable metal hydride hydrogen storage reservoirs is also mentioned.

  6. Hydrogen Sorption Performance of Pure Magnesium during Continued Cycling

    DEFF Research Database (Denmark)

    Vigeholm, B.; Kjøller, John; Larsen, B.


    Preliminary investigations of the hydrogen absorption - desorption by commercially pure magnesium powder under continuous operation show little or no reduction in hydrogen capacity up to 70 cycles and high temperature exposure exceeding 1200 h. Absorption was studied at 260°–425°C and hydrogen...... of the powder into a highly porous, sintered agglomerate did not reduce the hydrogen capacity or the reaction rate. Although this change in structure caused no deterioration of the cycling performance a further development may not be acceptable. For observation over a much larger number of cyclings a fully...... automated, triple line cycling facility permitting simultaneous testing under different conditions has been constructed....

  7. Metal Hydride Nanoparticles with Ultrahigh Structural Stability and Hydrogen Storage Activity Derived from Microencapsulated Nanoconfinement. (United States)

    Zhang, Jiguang; Zhu, Yunfeng; Lin, Huaijun; Liu, Yana; Zhang, Yao; Li, Shenyang; Ma, Zhongliang; Li, Liquan


    Metal hydrides (MHs) have recently been designed for hydrogen sensors, switchable mirrors, rechargeable batteries, and other energy-storage and conversion-related applications. The demands of MHs, particular fast hydrogen absorption/desorption kinetics, have brought their sizes to nanoscale. However, the nanostructured MHs generally suffer from surface passivation and low aggregation-resisting structural stability upon absorption/desorption. This study reports a novel strategy named microencapsulated nanoconfinement to realize local synthesis of nano-MHs, which possess ultrahigh structural stability and superior desorption kinetics. Monodispersed Mg2 NiH4 single crystal nanoparticles (NPs) are in situ encapsulated on the surface of graphene sheets (GS) through facile gas-solid reactions. This well-defined MgO coating layer with a thickness of ≈3 nm efficiently separates the NPs from each other to prevent aggregation during hydrogen absorption/desorption cycles, leading to excellent thermal and mechanical stability. More interestingly, the MgO layer shows superior gas-selective permeability to prevent further oxidation of Mg2 NiH4 meanwhile accessible for hydrogen absorption/desorption. As a result, an extremely low activation energy (31.2 kJ mol(-1) ) for the dehydrogenation reaction is achieved. This study provides alternative insights into designing nanosized MHs with both excellent hydrogen storage activity and thermal/mechanical stability exempting surface modification by agents. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Study of Supported Nickel Catalysts Prepared by Aqueous Hydrazine Method. Hydrogenating Properties and Hydrogen Storage: Support Effect. Silver Additive Effect; Catalyseurs de nickel supportes prepares par la methode de l'hydrazine aqueuse. Proprietes hydrogenantes et stockage d'hydrogene. Effet du support. Effet de l'ajout d'argent

    Energy Technology Data Exchange (ETDEWEB)

    Wojcieszak, R


    We have studied Ni or NiAg nano-particles obtained by the reduction of nickel salts (acetate or nitrate) by hydrazine and deposited by simple or EDTA-double impregnation on various supports ({gamma}-Al{sub 2}O{sub 3}, amorphous or crystallized SiO{sub 2}, Nb{sub 2}O{sub 5}, CeO{sub 2} and carbon). Prepared catalysts were characterized by different methods (XRD, XPS, low temperature adsorption and desorption of N{sub 2}, FTIR and FTIR-Pyridine, TEM, STEM, EDS, H{sub 2}-TPR, H{sub 2}-adsorption, H{sub 2}-TPD, isopropanol decomposition) and tested in the gas phase hydrogenation of benzene or as carbon materials in the hydrogen storage at room temperature and high pressure. The catalysts prepared exhibited better dispersion and activity than classical catalysts. TOF's of NiAg/SiO{sub 2} or Ni/carbon catalysts were similar to Pt catalysts in benzene hydrogenation. Differences in support acidity or preparation method and presence of Ag as metal additive play a crucial role in the chemical reduction of Ni by hydrazine and in the final properties of the materials. Ni/carbon catalysts could store significant amounts of hydrogen at room temperature and high pressure (0.53%/30 bars), probably through the hydrogen spillover effect. (author)

  9. Theoretical study of catalytic hydrogenation of oxirane and its methyl ...

    African Journals Online (AJOL)

    C3H6O) is its methyl derivative. Theoretical studies on catalytic hydrogenation of both compounds, in presence of aluminium chloride (AlCl3) catalyst, are carried out. The products of reactions are ethanol and propan-1-ol from oxirane and ...

  10. A Comparative Study of the Effect of Hydrogen Peroxide and ...

    African Journals Online (AJOL)

    Contact lens cases contaminated with Pseudomonas aeruginosa are a major risk factor in ocular infections. A comparative study of the effect of 0.6% hydrogen peroxide and 0.0005% polyhexamethlylene biguanide on Pseudomonas aerugunosa isolated from three different sources, and cultured on nutrient agar plates and ...

  11. Dielectric relaxation and hydrogen bonding studies of 1,3 ...

    Indian Academy of Sciences (India)

    Dielectric relaxation and hydrogen bonding studies of 1,3-propanediol–dioxane mixtures using time domain reflectometry technique. MADHUKAR N SHINDE, RAVINDRA B TALWARE, PRAVIN G HUDGE,. YOGESH S JOSHI and ASHOK C KUMBHARKHANE. ∗. School of Physical Sciences, Swami Ramanand Teerth ...


    African Journals Online (AJOL)

    ABSTRACT. A theoretical study on hydrogen-bonded complex 1 formed by anthyridone (monomer. A) and 2,6-diaminopyridine-3,5-dialdehyde (monomer B) was performed using the AM1 method to obtain its binding energy. A series of complexes 2 to 9 were designed by changing the R-groups on monomer A in complex 1 ...

  13. Feasibility Study of Hydrogen Production at Existing Nuclear Power Plants

    Energy Technology Data Exchange (ETDEWEB)

    Stephen Schey


    Cooperative Agreement DE-FC07-06ID14788 was executed between the U.S. Department of Energy, Electric Transportation Applications, and Idaho National Laboratory to investigate the economics of producing hydrogen by electrolysis using electricity generated by nuclear power. The work under this agreement is divided into the following four tasks: Task 1 – Produce Data and Analyses Task 2 – Economic Analysis of Large-Scale Alkaline Electrolysis Task 3 – Commercial-Scale Hydrogen Production Task 4 – Disseminate Data and Analyses. Reports exist on the prospect that utility companies may benefit from having the option to produce electricity or produce hydrogen, depending on market conditions for both. This study advances that discussion in the affirmative by providing data and suggesting further areas of study. While some reports have identified issues related to licensing hydrogen plants with nuclear plants, this study provides more specifics and could be a resource guide for further study and clarifications. At the same time, this report identifies other area of risks and uncertainties associated with hydrogen production on this scale. Suggestions for further study in some of these topics, including water availability, are included in the report. The goals and objectives of the original project description have been met. Lack of industry design for proton exchange membrane electrolysis hydrogen production facilities of this magnitude was a roadblock for a significant period. However, recent design breakthroughs have made costing this facility much more accurate. In fact, the new design information on proton exchange membrane electrolyzers scaled to the 1 kg of hydrogen per second electrolyzer reduced the model costs from $500 to $100 million. Task 1 was delayed when the original electrolyzer failed at the end of its economic life. However, additional valuable information was obtained when the new electrolyzer was installed. Products developed during this study

  14. Studies on the sorption and desorption characteristics of Zn(II) on the surface soils of nuclear power plant sites in India using a radiotracer technique. (United States)

    Dahiya, Sudhir; Shanwal, A V; Hegde, A G


    Zinc adsorption was studied in the soils of three nuclear power plant sites of India. 65Zn was used as a radiotracer to study the sorption characteristics of Zn(II). The sorption of zinc was determined at 25 and 45 degrees C at pH 7.8+/-0.2 in the solution of 0.01 M Ca(NO3)2 as supporting electrolyte. The sorption data was tested both in Freundlich and Langmuir isotherms and could be described satisfactorily. The effect of organic matter and other physico-chemical properties on the uptake of zinc was also studied in all the soil samples. The results showed that the cation exchange capacity, organic matter, pH and clay content were the main contributors to zinc sorption in these soils. The adsorption maximum was found to be higher in the soil on Kakarpara Atomic Power Plant sites soils having high organic matter and clay content. The zinc supply parameters of the soils are also discussed. In the desorption studies, the sequential extraction of the adsorbed zinc from soils showed that the diethylene triamine penta acetic acid extracted maximum amount of adsorbed zinc than CaCl2 and Mg(NO3)2. The zinc sorption on the soil and amount of zinc retention after extractants desorption shows a positively correlation with vermiculite and smectite mineral content present in the clay fraction of the soil. The amount desorbed by strong base (NaOH) and demineralised water was almost negligible from soils of all the sites, whereas the desorption by strong acid (HNO3) was 75-96% of the adsorbed zinc.

  15. Nanostructures from hydrogen implantation of metals.

    Energy Technology Data Exchange (ETDEWEB)

    McWatters, Bruce Ray (Sandia National Laboratories, Albuquerque, NM); Causey, Rion A.; DePuit, Ryan J.; Yang, Nancy Y. C.; Ong, Markus D.


    This study investigates a pathway to nanoporous structures created by hydrogen implantation in aluminum. Previous experiments for fusion applications have indicated that hydrogen and helium ion implantations are capable of producing bicontinuous nanoporous structures in a variety of metals. This study focuses specifically on hydrogen and helium implantations of aluminum, including complementary experimental results and computational modeling of this system. Experimental results show the evolution of the surface morphology as the hydrogen ion fluence increases from 10{sup 17} cm{sup -2} to 10{sup 18} cm{sup -2}. Implantations of helium at a fluence of 10{sup 18} cm{sup -2} produce porosity on the order of 10 nm. Computational modeling demonstrates the formation of alanes, their desorption, and the resulting etching of aluminum surfaces that likely drives the nanostructures that form in the presence of hydrogen.

  16. Study of hydrogen-powered versus battery-powered automobiles

    Energy Technology Data Exchange (ETDEWEB)

    Donnelly, J.J. Jr.; Greayer, W.C.; Nichols, R.J.; Escher, W.J.D.


    A study conducted to compare the technological status and the resultant potential vehicle characteristics for hydrogen- and battery-powered automobiles that could be produced from 1985 to 2000 is documented in 3 volumes. The primary objectives of the study were: the assessments of applicable energy storage and propulsion technology for the two basic vehicle types (applied to four-passenger cars); a rigorous comparison of vehicle weight, size, and usefulness versus design range; and an investigation of the relative efficiencies of expending energy from various primary sources to power the subject vehicle. Another important objective, unique to hydrogen powered vehicles, was the assessment of the technology, logistics, and cost implications of a hydrogen production and delivery capability. This volume, Volume III, contains three major sections: the assessment of battery electric vehicle technology for energy storage and the drivetrain system; the technical and economic comparison of hydrogen- and battery-powered vehicles derived primarily from data in the previous vehicle technology assessments, with consideration of alternative energy sources; and a series of appendices that support the vehicle definitions and comparisons.

  17. Scanning Tunneling Microscopy Studies of Crystalline Hydrogenation of Graphene Grown on Cu(111) (United States)

    Tjung, Steven J.; Gambrel, Grady A.; Hollen, Shawna M.; Gupta, Jay A.

    Because of the sensitivity of 2D material surfaces, chemical functionalization can be exploited to tune the electronic structure of these materials. For example, hydrogen bonding to carbon atoms in graphene tunes the material from a semi-metal to a wide-gap insulator. We developed a method for a reproducible epitaxial growth of graphene on Cu(111) in the ultra-high vacuum chamber of a scanning tunneling microscope (STM). We find that hydrogen atoms can be bonded to the graphene in a nanoscale region using a novel field-emission process, whereby physisorbed H2 is cracked in situ using the STM tip. This method produced crystalline surfaces of hydrogen-terminated graphene with 4.2Å lattice, which has proven difficult to produce using conventional atomic beam methods which typically produced disordered hydrogenation. Additionally, this hydrogenation process is reversible and we are able to recover the pristine graphene by H desorption during STM imaging at a high bias. STM images after the dehydrogenation process showed the same atomic lattice and Moiré pattern as the pristine graphene, with the exception of additional point defects. STM spectra show the suppression of the Cu surface state on the hydrogenated graphene, but the opening of a wide-gap was not observed. Funded by the Center for Emergent Materials at the Ohio State University, an NSF MRSEC (Grant No. DMR-1420451 and DMR-0820414).

  18. Hydrogen release at metal-oxide interfaces: A first principle study of hydrogenated Al/SiO{sub 2} interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Jianqiu, E-mail: [Department of Mechanical Engineering, Virginia Tech, Goodwin Hall, 635 Prices Fork Road - MC 0238, Blacksburg, VA 24061 (United States); Tea, Eric; Li, Guanchen [Department of Mechanical Engineering, Virginia Tech, Goodwin Hall, 635 Prices Fork Road - MC 0238, Blacksburg, VA 24061 (United States); Hin, Celine [Department of Mechanical Engineering, Virginia Tech, Goodwin Hall, 635 Prices Fork Road - MC 0238, Blacksburg, VA 24061 (United States); Department of Material Science and Engineering, Virginia Tech, Goodwin Hall, 635 Prices Fork Road-MC 0238, Blacksburg, VA 24061 (United States)


    Highlights: • Hydrogen release process at the Al/SiO{sub 2} metal-oxide interface has been investigated. • A mathematical model that estimates the hydrogen release potential has been proposed. • Al atoms, Al−O bonds, and Si−Al bonds are the major hydrogen traps at the Al/SiO{sub 2} interface. • Hydrogen atoms are primarily release from Al−H and O−H bonds at the Al/SiO{sub 2} metal-oxide interface. - Abstract: The Anode Hydrogen Release (AHR) mechanism at interfaces is responsible for the generation of defects, that traps charge carriers and can induce dielectric breakdown in Metal-Oxide-Semiconductor Field Effect Transistors. The AHR has been extensively studied at Si/SiO{sub 2} interfaces but its characteristics at metal-silica interfaces remain unclear. In this study, we performed Density Functional Theory (DFT) calculations to study the hydrogen release mechanism at the typical Al/SiO{sub 2} metal-oxide interface. We found that interstitial hydrogen atoms can break interfacial Al−Si bonds, passivating a Si sp{sup 3} orbital. Interstitial hydrogen atoms can also break interfacial Al−O bonds, or be adsorbed at the interface on aluminum, forming stable Al−H−Al bridges. We showed that hydrogenated O−H, Si−H and Al−H bonds at the Al/SiO{sub 2} interfaces are polarized. The resulting bond dipole weakens the O−H and Si−H bonds, but strengthens the Al−H bond under the application of a positive bias at the metal gate. Our calculations indicate that Al−H bonds and O−H bonds are more important than Si−H bonds for the hydrogen release process.

  19. Kinetics study of solid ammonia borane hydrogen release--modeling and experimental validation for chemical hydrogen storage. (United States)

    Choi, Young Joon; Rönnebro, Ewa C E; Rassat, Scot; Karkamkar, Abhi; Maupin, Gary; Holladay, Jamie; Simmons, Kevin; Brooks, Kriston


    Ammonia borane (AB), NH3BH3, is a promising material for chemical hydrogen storage with 19.6 wt% gravimetric hydrogen capacity of which maximum 16.2 wt% hydrogen can be released via an exothermic thermal decomposition below 200 °C. We have investigated the kinetics of hydrogen release from AB and from an AB-methyl cellulose (AB/MC) composite at temperatures of 160-300 °C using both experiments and modeling. The hydrogen release rate at 300 °C is twice as fast as at 160 °C. The purpose of our study was to show safe hydrogen release without thermal runaway effects and to validate system model kinetics. AB/MC released hydrogen at ∼20 °C lower than neat AB and at a faster release rate in that temperature range. Based on the experimental results, the kinetics equations were revised to better represent the growth and nucleation process during decomposition of AB. We explored two different reactor concepts; auger and fixed bed. The current auger reactor concept turned out to not be appropriate, however, we demonstrated safe self-propagation of the hydrogen release reaction of solid AB/MC in a fixed bed reactor.

  20. Durability study of a vehicle-scale hydrogen storage system.

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, Terry Alan; Dedrick, Daniel E.; Behrens, Richard, Jr.


    Sandia National Laboratories has developed a vehicle-scale demonstration hydrogen storage system as part of a Work for Others project funded by General Motors. This Demonstration System was developed based on the properties and characteristics of sodium alanates which are complex metal hydrides. The technology resulting from this program was developed to enable heat and mass management during refueling and hydrogen delivery to an automotive system. During this program the Demonstration System was subjected to repeated hydriding and dehydriding cycles to enable comparison of the vehicle-scale system performance to small-scale sample data. This paper describes the experimental results of life-cycle studies of the Demonstration System. Two of the four hydrogen storage modules of the Demonstration System were used for this study. A well-controlled and repeatable sorption cycle was defined for the repeated cycling, which began after the system had already been cycled forty-one times. After the first nine repeated cycles, a significant hydrogen storage capacity loss was observed. It was suspected that the sodium alanates had been affected either morphologically or by contamination. The mechanisms leading to this initial degradation were investigated and results indicated that water and/or air contamination of the hydrogen supply may have lead to oxidation of the hydride and possibly kinetic deactivation. Subsequent cycles showed continued capacity loss indicating that the mechanism of degradation was gradual and transport or kinetically limited. A materials analysis was then conducted using established methods including treatment with carbon dioxide to react with sodium oxides that may have formed. The module tubes were sectioned to examine chemical composition and morphology as a function of axial position. The results will be discussed.

  1. Batch adsorption and desorption studies on the removal of lead (II) from aqueous solution using nanochitosan/sodium alginate/microcrystalline cellulose beads. (United States)

    Vijayalakshmi, K; Devi, B Mahalakshmi; Latha, Srinivasan; Gomathi, Thandapani; Sudha, P N; Venkatesan, Jayachandran; Anil, Sukumaran


    The feasibility of adsorption and desorption behavior of nanochitosan(NCS)/sodium alginate(SA)/microcrystalline cellulose (MC) bead prepared in 2:8:1 ratio for Pb(II) removal has been investigated through batch studies. The proof of adsorption of Pb(II) ions onto NCS/SA/MC beads was identified from FT-IR and EDX-SEM Studies. Studies of the effect of pH, adsorbent dose, metal ion concentration and temperature reveals that the optimum conditions for adsorption was found to be pH:6; adsorbent dose:4g; initial metal concentration: 62.5mg/L and temperature:50°C. Various equilibrium adsorption isotherm models namely Langmuir, Freundlich, Temkin and D-R applied for the analysis of isotherm data indicate that the Freundlich adsorption isotherm model was found to be followed. On the basis of kinetic studies, specific rate constants involved in the processes were calculated and the observed result shows that the pseudo second order kinetics was found to be a better fit. The desorption studies reveals that the recovery of Pb(II) from NCS/SA/MC bead was found to be effective by using 0.1M HCl solution. From the results it was evident that the NCS/SA/MC bead showed better Pb(II) uptake performance and regeneration for further use and hence it was found to be an efficient biosorbent for treating industrial effluent. Copyright © 2017 Elsevier B.V. All rights reserved.

  2. Hydrogen Generation Rate Scoping Study of DOW Corning Antifoam Agent

    Energy Technology Data Exchange (ETDEWEB)

    Crawford, Charles


    The antifoam agent DOW Corning Q2-3183A will be added to waste streams in the Hanford River Protection Program-Waste Treatment and Immobilization Plant (RPP-WTP) to prevent foaming. It consists mostly of polydimethylsiloxane (PDMS) and polypropylene glycol (PPG). These and other minor constituents of the antifoam have organic constituents that may participate in radiolytic and chemical reactions that produce hydrogen in Hanford waste. It has been recommended by The WTP R&T Department recommended personnel to treat the organic compounds of the antifoam like the in a similar manner as other organic compounds that are native to the Hanford waste with respect to hydrogen production. This testing has investigated the radiolytic and thermal production of hydrogen from antifoam added to simulant waste solutions to determine if the organic components of the antifoam produce hydrogen in the same manner as the native organic species in Hanford waste. Antifoam additions for this testing were in the range of 4 to 10 wt% to ensure adequate hydrogen detection. Test conditions were selected to bound exposures to the antifoam agent in the WTP. These levels are higher than previously recommended values of 350 mg/L for actual applications in WTP tanks containing air spargers and pulse jet mixers. Limited degradation analyses for the organic components of the antifoam were investigated in this study. A more detailed study involving analyses of antifoam degradation and product formation is in progress at SRNL and results from that study will be reported at a later time. The total organic carbon (TOC) content of the Q2-3183A antifoam was measured to be 39.7 {+-} 4.9 wt% TOC. This measurement was performed in triplicate with on three different dilutions of the pure antifoam liquid using a TOC combustion analyzer instrument with catalytic oxidation, followed by CO{sub 2} quantification using an infrared detector. Test results from this study indicate that the WTP HGR correlation

  3. Single walled carbon nanotube-metal oxide nanocomposites for reversible and reproducible storage of hydrogen. (United States)

    Silambarasan, D; Surya, V J; Vasu, V; Iyakutti, K


    Composite material consisting of single walled carbon nanotubes (SWCNTs) and metal oxide nanoparticles has been prepared and their hydrogen storage performance is evaluated. Metal oxides such as tin oxide (SnO2), tungsten trioxide (WO3), and titanium dioxide (TiO2) are chosen as the composite constituents. The composites have been prepared by means of ultrasonication. Then, the composite samples are deposited on alumina substrates and at 100 °C in a Sieverts-like hydrogenation setup. Characterization techniques such as transmission electron microscopy (TEM), Raman spectroscopy, scanning electron microscopy (SEM), powder X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, energy dispersive spectroscopy (EDS), CHN elemental analysis, and thermogravimetric (TG) measurements are used to analyze the samples at various stages of experiments. Hydrogen storage capacity of the composites namely, SWCNT-SnO2, SWCNT-WO3, and SWCNT-TiO2 are found to be 1.1, 0.9, and 1.3 wt %, respectively. Hydrogenated composite samples are stable at room temperature and desorption of hydrogen is found to be 100% reversible. Desorption temperature ranges and binding energy ranges of hydrogen have been measured from the desorption studies. The hydrogenation, dehydrogenation temperature, and binding energy of hydrogen fall in the recommended range of a suitable hydrogen storage medium applicable for fuel cell applications. Reproducibility and deterioration level of the composite samples have also been examined.

  4. A Sensitivity Study for a MICE Liquid Hydrogen Absorber


    Errede, D.; Rakhno, I.


    The International Muon Ionization Cooling Experiment (MICE) is devoted to a study of a muon cooling channel capable of giving the desired performance for a Neutrino Factory. One of the goals is achieving an absolute accuracy of measurements of emittance reduction as high as 0.1%. The paper describes results of a Monte Carlo study on allowed density variations of liquid hydrogen corresponding to the desired accuracy of the measurements.

  5. Experimental and Theoretical Studies in Hydrogen-Bonding Organocatalysis

    Directory of Open Access Journals (Sweden)

    Matej Žabka


    Full Text Available Chiral thioureas and squaramides are among the most prominent hydrogen-bond bifunctional organocatalysts now extensively used for various transformations, including aldol, Michael, Mannich and Diels-Alder reactions. More importantly, the experimental and computational study of the mode of activation has begun to attract considerable attention. Various experimental, spectroscopic and calculation methods are now frequently used, often as an integrated approach, to establish the reaction mechanism, the mode of activation or explain the stereochemical outcome of the reaction. This article comprises several case studies, sorted according to the method used in their study. The aim of this review is to give the investigators an overview of the methods currently utilized for mechanistic investigations in hydrogen-bonding organocatalysis.

  6. Study on the Hydrogen Embrittlement of Aermet100 Using Hydrogen Permeation and SSRT Techniques (United States)

    Hu, Yabo; Dong, Chaofang; Luo, Hong; Xiao, Kui; Zhong, Ping; Li, Xiaogang


    Aermet100 steel suffers greatly from hydrogen embrittlement due to its ultra-high strength. During the corrosion process as part of its service life, reduction of H+ in an acidic environment and H2O in a deaerated near-neutral environment are the main sources of hydrogen generation. Hydrogen permeation into Aermet100 steel can occur even in the atmosphere. After tempering, the coherent precipitations can hinder diffusion of hydrogen in the tempered steel, causing the apparent hydrogen diffusivity and steady hydrogen permeation current to decrease. The fracture morphology of tempered Aermet100 steel after a slow strain rate test in an acidic solution is predominantly micro-void coalescence with few inner cracks. As the solution pH decreases, micro-cracks initiate not only on the side surface but also within the steel. Coalition of micro-cracks accelerates the overall cracking process.

  7. Pigments and proteins in green bacterial chlorosomes studied by matrix-assisted laser desorption ionization mass spectrometry

    DEFF Research Database (Denmark)

    Persson, S; Sönksen, C P; Frigaard, N-U


    We have used matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOF-MS) for mass determination of pigments and proteins in chlorosomes, the light-harvesting organelles from the photosynthetic green sulfur bacterium Chlorobium tepidum. By applying a small volume (1...... microL) of a concentrated suspension of isolated chlorosomes directly to the target of the mass spectrometer we have been able to detect bacteriochlorophyll a and all the major homologs of bacteriochlorophyll c. The peak heights of the different bacteriochlorophyll c homologs in the MALDI spectra were...... homologs in a small amount of green bacterial cells. In addition to information on pigments, the MALDI spectra also contained peaks from chlorosome proteins. Thus we have been able with high precision to confirm the molecular masses of the chlorosome proteins CsmA and CsmE which have been previously...

  8. Site Specificity in Femtosecond Laser Desorption of Neutral H Atoms from Graphite(0001)

    DEFF Research Database (Denmark)

    Frigge, R.; Hoger, T.; Siemer, B.


    Femtosecond laser excitation and density functional theory reveal site and vibrational state specificity in neutral atomic hydrogen desorption from graphite induced by multiple electronic transitions. Multimodal velocity distributions witness the participation of ortho and para pair states of che...

  9. Laser Desorption Ionization of As2Ch3 (Ch = S, Se, and Te) Chalcogenides Using Quadrupole Ion Trap Time-of-Flight Mass Spectrometry: A Comparative Study (United States)

    Mawale, Ravi Madhukar; Ausekar, Mayuri Vilas; Prokeš, Lubomír; Nazabal, Virginie; Baudet, Emeline; Halenkovič, Tomáš; Bouška, Marek; Alberti, Milan; Němec, Petr; Havel, Josef


    Laser desorption ionization using time-of-flight mass spectrometer afforded with quadrupole ion trap was used to study As2Ch3 (Ch = S, Se, and Te) bulk chalcogenide materials. The main goal of the study is the identification of species present in the plasma originating from the interaction of laser pulses with solid state material. The generated clusters in both positive and negative ion mode are identified as 10 unary (S p +/- and As m +/- ) and 34 binary (As m S p +/- ) species for As2S3 glass, 2 unary (Se q +/- ) and 26 binary (As m Se q +/- ) species for As2Se3 glass, 7 unary (Te r +/- ) and 23 binary (As m Te r +/- ) species for As2Te3 material. The fragmentation of chalcogenide materials was diminished using some polymers and in this way 45 new, higher mass clusters have been detected. This novel approach opens a new possibility for laser desorption ionization mass spectrometry analysis of chalcogenides as well as other materials. [Figure not available: see fulltext.

  10. An experimental study of laser supported hydrogen plasmas (United States)

    Vanzandt, D. M.; Mccay, T. D.; Eskridge, R. H.


    The rudiments of a rocket thruster which receives its enthalpy from an energy source which is remotely beamed from a laser is described. An experimental study now partially complete is discussed which will eventually provide a detailed understanding of the physics for assessing the feasibility of using hydrogen plasmas for accepting and converting this energy to enthalpy. A plasma ignition scheme which uses a pulsed CO2 laser has been developed and the properties of the ignition spark documented, including breakdown intensities in hydrogen. A complete diagnostic system capable of determining plasma temperature and the plasma absorptivity for subsequent steady state absorption of a high power CO2 laser beam are developed and demonstrative use is discussed for the preliminary case study, a two atmosphere laser supported argon plasma.

  11. Kinetics Study of Solid Ammonia Borane Hydrogen Release – Modeling and Experimental Validation for Chemical Hydrogen Storage

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Yong-Joon; Ronnebro, Ewa; Rassat, Scot D.; Karkamkar, Abhijeet J.; Maupin, Gary D.; Holladay, Jamelyn D.; Simmons, Kevin L.; Brooks, Kriston P.


    Ammonia borane (AB), NH3BH3, is a promising material for chemical hydrogen storage with 19.6 wt% gravimetric hydrogen capacity of which 16.2 wt% hydrogen can be utilized below 200°C. We have investigated the kinetics of hydrogen release from AB and from an AB-methyl cellulose (AB/MC) composite at temperatures of 160-300°C using both experiments and modeling. The purpose of our study was to show safe hydrogen release without thermal runaway effects and to validate system model kinetics. AB/MC released hydrogen at ~20°C lower than neat AB and at a rate that is two times faster. Based on the experimental results, the kinetics equations were revised to better represent the growth and nucleation process during decomposition of AB. We explored two different reactor concepts; Auger and fixed bed. The current Auger reactor concept turned out to not be appropriate, however, we demonstrated safe self-propagation of the hydrogen release reaction of solid AB/MC in a fixed bed reactor.

  12. Sum Frequency Generation Studies of Hydrogenation Reactions on Platinum Nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Krier, James M. [Univ. of California, Berkeley, CA (United States)


    Sum Frequency Generation (SFG) vibrational spectroscopy is used to characterize intermediate species of hydrogenation reactions on the surface of platinum nanoparticle catalysts. In contrast to other spectroscopy techniques which operate in ultra-high vacuum or probe surface species after reaction, SFG collects information under normal conditions as the reaction is taking place. Several systems have been studied previously using SFG on single crystals, notably alkene hydrogenation on Pt(111). In this thesis, many aspects of SFG experiments on colloidal nanoparticles are explored for the first time. To address spectral interference by the capping agent (PVP), three procedures are proposed: UV cleaning, H2 induced disordering and calcination (core-shell nanoparticles). UV cleaning and calcination physically destroy organic capping while disordering reduces SFG signal through a reversible structural change by PVP.

  13. Minimum energy, liquid hydrogen supersonic cruise vehicle study (United States)

    Brewer, G. D.; Morris, R. E.


    The potential was examined of hydrogen-fueled supersonic vehicles designed for cruise at Mach 2.7 and at Mach 2.2. The aerodynamic, weight, and propulsion characteristics of a previously established design of a LH2 fueled, Mach 2.7 supersonic cruise vehicle (SCV) were critically reviewed and updated. The design of a Mach 2.2 SCV was established on a corresponding basis. These baseline designs were then studied to determine the potential of minimizing energy expenditure in performing their design mission, and to explore the effect of fuel price and noise restriction on their design and operating performance. The baseline designs of LH2 fueled aircraft were than compared with equivalent designs of jet A (conventional hydrocarbon) fueled SCV's. Use of liquid hydrogen for fuel for the subject aircraft provides significant advantages in performance, cost, noise, pollution, sonic boom, and energy utilization.

  14. Determination of diffusible and total hydrogen concentration in coated and uncoated steel

    Energy Technology Data Exchange (ETDEWEB)

    Mabho, Nonhlangabezo


    The new trend in the steel industry demands thin, flexible, high strength steels with low internal embrittlement. It is a well known fact that the atomic hydrogen which is picked up during production, fabrication and service embrittles the steel. This has led to an extensive research towards the improvement of the quality of metallic materials by focusing on total and diffusible hydrogen concentrations which are responsible for hydrogen embrittlement. Since the internal embrittlement cannot be foreseen, the concentrations of diffusible hydrogen work as indicators while the total hydrogen characterizes the absorbed quantities and quality of that particular product. To meet these requirements, the analytical chemistry methods which include the already existing carrier gas melt (fusion) extraction methods that use infrared and thermal conductivity for total hydrogen detection were applied. The newly constructed carrier gas thermal desorption mass spectroscopy was applied to monitor the diffusible concentration at specific temperatures and desorption rates of hydrogen which will contribute towards the quality of materials during service. The TDMS method also involved the characterization of the energy quantity (activation energy) required by hydrogen to be removed from traps of which irreversible traps are preferred because they enhance the stability of the product by inhibiting the mobility of hydrogen which is detrimental to the metallic structures. The instrumentation for TDMS is quite simple, compact, costs less and applicable to routine analysis. To determine total and diffusible hydrogen, the influence of the following processes: chemical and mechanical zinc coating removal, sample cleaning with organic solvents, conditions for hydrogen absorption by electrolytic hydrogen charging, conditions of hydrogen desorption by storing the sample at room temperature, solid CO{sub 2} and at temperatures of the drier was analysed. The contribution of steel alloys towards

  15. Electron Stimulated Molecular Desorption of a NEG St 707 at Room Temperature

    CERN Document Server

    Le Pimpec, F; Laurent, Jean Michel


    Electron stimulated molecular desorption (ESD) from a NEG St 707 (SAES GettersTM) sample after conditioning and after saturation with isotopic carbon monoxide2,13C18O, has been studied on a laboratory setup. Measurements were performed using an electron beam of 300 eV kinetic energy, with an average electron intensity of 1.6 1015 electrons s-1. The electrons were impinging on the 15 cm2 target surface at perpendicular incidence. It is found that the desorption yields h (molecules/electron) of the characteristic gases in an UHV system (hydrogen, methane, water, carbon monoxide, carbon dioxide) for a fully activated NEG as well as for a NEG fully saturated with 13C18O are lower than for OFHC copper baked at 120oC. A small fraction only of the gas which is required to saturate the getter surface can be re-desorbed and thus appears to be accessible to ESD.

  16. Hydrogen Storage Performances of REMg11Ni (RE = Sm, Y) Alloys Prepared by Mechanical Milling (United States)

    Zhang, Yanghuan; Cui, Songsong; Yuan, Zeming; Gao, Jinliang; Dong, Xiaoping; Qi, Yan; Guo, Shihai


    This study adopted mechanical milling to prepare Mg-based REMg11Ni (RE = Sm, Y) hydrogen storage alloys. The alloy structures were examined by X-ray diffraction and transmission electron microscopy. The isothermal hydrogenation thermodynamics and kinetics were determined by an automatic Sievert apparatus. The non-isothermal dehydrogenation performance of the alloys was tested by differential scanning calorimetry and thermogravimetry at different heating rates. The results showed a nanocrystalline and amorphous tendency for the alloys. The YMg11Ni alloy exhibited a larger hydrogen absorption capacity, faster hydriding rate, and lower temperature of onset hydrogen desorption than the SmMg11Ni alloy. The hydrogen desorption temperatures of the REMg11Ni (RE = Sm, Y) alloys were 557.6 K and 549.8 K (284.6 °C and 276.8 °C), respectively. The hydrogen desorption property of the RE = Y alloy was found superior to the RE = Sm alloy based on the time required to absorb 3 wt pct H2, i.e., the time needed by the RE = Y alloy was reduced to 1106, 456, 363, and 180 s, respectively, corresponding to the hydrogen desorption temperatures of 593 K, 613 K, 633 K, and 653 K (320 °C, 340 °C, 360 °C, and 380 °C), compared to 1488, 574, 390, and 192 s for the RE = Sm alloy under identical conditions. The dehydrogenation activation energies were 100.31 and 98.01 kJ/mol for the REMg11Ni (RE = Sm, Y) alloys, respectively, which agreed with those of the RE = Y alloy showing a superior hydrogen desorption property.

  17. TDDFT study on intramolecular hydrogen bond of photoexcited methyl salicylate. (United States)

    Qu, Peng; Tian, Dongxu


    The equilibrium geometries, IR-spectra and transition mechanism of intramolecular hydrogen-bonded methyl salicylate in excited state were studied using DFT and TDDFT with 6-31++G (d, p) basis set. The length of hydrogen bond OH⋯OC is decreased from 1.73 Å in the ground state to 1.41 and 1.69 Å in the excited S1 and S3 states. The increase of bond length for HO and CO group also indicates that in excited state the hydrogen bond OH⋯OC is strengthened. IR spectra show HO and CO stretching bands are strongly redshifted by 1387 and 67 cm(-1) in the excited S1 and S3 states comparing to the ground state. The excitation energy and the absorption spectrum show the S3 state is the main excited state of the low-lying excited states. By analyzing the frontier molecular orbitals, the transition from the ground state to the excited S1 and S3 states was predicted to be the π→π∗ mode. Copyright © 2013 Elsevier B.V. All rights reserved.

  18. Catalytic Hydrogenation Reaction of Naringin-Chalcone. Study of the Electrochemical Reaction

    Directory of Open Access Journals (Sweden)

    B. A. López de Mishima


    Full Text Available The electrocatalytic hydrogenation reaction of naringin derivated chalcone is studied. The reaction is carried out with different catalysts in order to compare with the classic catalytic hydrogenation.

  19. UV-Raman spectroscopy, X-ray photoelectron spectroscopy, and temperature programmed desorption studies of model and bulk heterogeneous catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Tewell, Craig Richmond [Univ. of California, Berkeley, CA (United States)


    X-ray photoelectron spectroscopy (XPS) and Temperature Programmed Desorption (TPD) have been used to investigate the surface structure of model heterogeneous catalysts in ultra-high vacuum (UHV). UV-Raman spectroscopy has been used to probe the structure of bulk model catalysts in ambient and reaction conditions. The structural information obtained through UV-Raman spectroscopy has been correlated with both the UHV surface analysis and reaction results. The present day propylene and ethylene polymerization catalysts (Ziegler-Natta catalysts) are prepared by deposition of TiCl4 and a Al(Et)3 co-catalyst on a microporous Mg-ethoxide support that is prepared from MgCl2 and ethanol. A model thin film catalyst is prepared by depositing metallic Mg on a Au foil in a UHV chamber in a background of TiCl4 in the gas phase. XPS results indicate that the Mg is completely oxidized to MgCl2 by TiCl4 resulting in a thin film of MgCl2/TiClx, where x = 2, 3, and 4. To prepare an active catalyst, the thin film of MgCl2/TiClx on Au foil is enclosed in a high pressure cell contained within the UHV chamber and exposed to ~1 Torr of Al(Et)3.

  20. Gas Uptake of 3-D Printed Acrylonitrile Butadiene Styrene (ABS) Using a Vacuum Apparatus Designed for Absorption and Desorption Studies. (United States)

    Sefa, Makfir; Ahmed, Zeeshan; Fedchak, James A; Scherschligt, Julia; Klimov, Nikolai


    We describe a vacuum apparatus for determining the outgassing rate into vacuum, the diffusion coefficient, and the amount of gas absorbed for various materials. The diffusion coefficient is determined from a model applied to time-dependent desorption data taken using a throughput method. We used this method to determine the diffusion coefficient, D, for H2O in 3-D printed acrylonitrile butadiene styrene (ABS). We found DH2O = 8.3 × 10-8 cm2/s ± 1.3 × 10-8 cm2/s (k = 1; 67% confidence interval) at 23.2 °C. This result was compared to the diffusion coefficient determined another by a gravimetric method, in which the sample weight was monitored as it absorbed gas from the atmosphere. The two methods agreed to within 3%, which is well within the uncertainty of the measurement. We also found that at least 80% of the atmospheric gas (air) absorbed by the ABS is water. The total amount of all atmospheric gas absorbed by ABS was about 0.35% by weight when exposed to ambient air in the laboratory, which was at a pressure of 101 kPa with a relative humidity of 57% at 22.2 °C.

  1. Sorption-desorption studies on tuff III. A continuation of studies with samples from Jackass Flats and Yucca Mountain, Nevada

    Energy Technology Data Exchange (ETDEWEB)

    Wolfsberg, K.; Aguilar, R.D.; Bayhurst, B.P.


    This report is the third in a series of reports describing studies of sorption and migration of radionuclides in tuff. The investigations were extended to lithologies of tuff not previously studied. Continuing experiments with uranium, plutonium, and americium are described. The dependence of sorption on the concentration of the sorbing element and on the solution-to-solid ratio was investigated for a number of nuclides and two lithologies. A circulating system was designed for measuring sorption ratios. Values obtained from this system, batch measurements, and column elutions are compared. Progress on measuring and controlling Eh is described.

  2. Ionic Adsorption and Desorption of CNT Nanoropes

    Directory of Open Access Journals (Sweden)

    Jun-Jun Shang


    Full Text Available A nanorope is comprised of several carbon nanotubes (CNTs with different chiralities. A molecular dynamic model is built to investigate the ionic adsorption and desorption of the CNT nanoropes. The charge distribution on the nanorope is obtained by using a modified gradient method based on classical electrostatic theory. The electrostatic interactions among charged carbon atoms are calculated by using the Coulomb law. It was found here that the charged nanorope can adsorb heavy metal ions, and the adsorption and desorption can be realized by controlling the strength of applied electric field. The distance between the ions and the nanorope as well as the amount of ions have an effect on the adsorption capacity of the nanorope. The desorption process takes less time than that of adsorption. The study indicates that the CNT nanorope can be used as a core element of devices for sewage treatment.

  3. Experimental study of combustion behavior during continuous hydrogen injection with an operating igniter

    Energy Technology Data Exchange (ETDEWEB)

    Liang, Zhe, E-mail:; Clouthier, Tony; Thomas, Bryan


    Highlights: • Combustion during continuous hydrogen release. • Periodical slow burning with a low release rate or weak turbulence. • Fast global burning with stratified hydrogen or strong turbulence. • Initiation of standing flame. - Abstract: Deliberate hydrogen ignition systems have been widely installed in many water cooled nuclear power plants to mitigate hydrogen risk in a loss-of-coolant accident. Experimental studies were performed at a large scale facility to simulate a post-accident containment scenario, where hydrogen is released into a volume (not closed) with an energized igniter. The test chamber had a volume of 60 m{sup 3}. The test parameters included hydrogen injection mass flow rate, injection elevation, igniter elevation, and level of turbulence in the chamber. Several dynamic combustion behaviors were observed. Under certain conditions, slow burning occurred periodically or locally without significant pressurization, and the hydrogen concentration could be maintained near the lean hydrogen flammability limit or a steady hydrogen distribution profile could be formed with a maximum hydrogen concentration less than 9 vol.%. Under other conditions, a global fast burn or a burn moving along the hydrogen dispersion pathway was observed and was followed by an immediate initiation of a standing flame. The study provided a better understanding of the dynamic combustion behavior induced by a deliberate igniter during a continuous hydrogen release. The data can be used for validation of combustion models used for hydrogen safety analysis.

  4. Interaction of hydrogen with palladium clusters deposited on graphene

    Energy Technology Data Exchange (ETDEWEB)

    Alonso, Julio A.; Granja, Alejandra; Cabria, Iván; López, María J. [Departamento de Física Teórica, Atómica y Optica, Universidad de Valladolid, 47011 Valladolid (Spain)


    Hydrogen adsorption on nanoporous carbon materials is a promising technology for hydrogen storage. However, pure carbon materials do not meet the technological requirements due to the week binding of hydrogen to the pore walls. Experimental work has shown that doping with Pd atoms and clusters enhances the storage capacity of porous carbons. Therefore, we have investigated the role played by the Pd dopant on the enhancement mechanisms. By performing density functional calculations, we have found that hydrogen adsorbs on Pd clusters deposited on graphene following two channels, molecular adsorption and dissociative chemisorption. However, desorption of Pd-H complexes competes with desorption of hydrogen, and consequently desorption of Pd-H complexes would spoil the beneficial effect of the dopant. As a way to overcome this difficulty, Pd atoms and clusters can be anchored to defects of the graphene layer, like graphene vacancies. The competition between molecular adsorption and dissociative chemisorption of H{sub 2} on Pd{sub 6} anchored on a graphene vacancy has been studied in detail.

  5. Determination of persistent organic pollutants in solid environmental samples using accelerated solvent extraction and supercritical fluid extraction. Exhaustive extraction and sorption/desorption studies of PCBs

    Energy Technology Data Exchange (ETDEWEB)

    Bjoerklund, E.


    to verify that the developed SFE methods are exhaustive. It is quite clear though that there is no reason to continue using for example Soxhlet extraction, which should be replaced in routine laboratories. The possibility of utilizing SFE as a selective tool in sorption/desorption studies of POPs in natural sediments was also addressed. This second objective was proven successful and sediments could be characterized in terms of resistance towards desorption of bound analytes under supercritical conditions. These data could be correlated to desorption processes occurring under natural conditions. Additionally it could be verified that sorption of POPs from water to sediment is a very slow process requiring months or even years. This supports recent research results, demonstrating that distribution coefficients many times are underestimated since the system has not reached equilibrium 205 refs, 10 figs, 3 tabs

  6. Thermal desorption gas chromatography and positron annihilation spectroscopy, contribution to alpha decay studies in actinide-doped matrices

    Energy Technology Data Exchange (ETDEWEB)

    Roudil, D.; Jegou, C.; Vella, F.; Folch, B.; Broudic, V. [Commissariat a l' energie Atomique, Rhone Valley Research Center, 30200 Bagnols-sur-Ceze (France); Pik, R. [CNRS-CRPG, 54506 Vandoeuvre-les-Nancy (France); Barthe, M. F. [CNRS-CEMHTI, 45071 Orleans (France); Cuney, M. [Universite de Nancy, CNRS, CREGU, 54506 Vandoeuvre-les-Nancy (France); Pipon, Y. [IPNL CNRS, IN2P3 UMR 5822, 69622 Villeurbanne (France)


    A thermal desorption system coupled with a gas analyzer has been adapted and nuclearized to investigate He behavior in actinide-doped samples used to simulate alpha decay aging. This technique widely used in standard laboratories allows measurements of the helium balance and reduced diffusion coefficients, and a preliminary evaluation of helium locations (related to defects and thermal annealing). In our system implemented in a hot cell, small samples are annealed at up to 1100 C degrees in controlled atmosphere. They are inserted in a 10 to 20 cm{sup 3} vessel connected to a micro gas chromatography detector. Initial system calibration allowed concentration measurements within about 10%. Comparisons with the CNRS/CRPG rare gas analysis laboratory at Nancy (France) were applied on natural uranium oxides originating from Oklo (Gabon) and Mistamisk (Canada). The latest results obtained on Mistamisk samples are in good agreement, with a maximum relative deviation of 14%. The data were used to determine the activation energy of about 1{sup -1}. On (U,Pu)O{sub 2} and PuO{sub 2} samples the experiments highlight the impact of defects (up to 100 dpa) on He mobility. The defect population must now be characterized to improve our knowledge of He/defect interactions and mechanisms. In addition and synergy to the macroscopic release measurements by gas chromatography, positron annihilation spectroscopy, an effective nondestructive technique for vacancy defect investigation, was also developed and nuclearized in our hot cell laboratory as part of a project supported by the NOMADE and MATINEX research groups. Specific protocols for doped sample analysis were also developed and validated with UO{sub 2} and (U,Pu)O{sub 2} samples. (authors)

  7. Chemical behavior of radioiodine in soils, (1). Studies on the sorption and desorption of iodide on sandy soils

    Energy Technology Data Exchange (ETDEWEB)

    Uchida, Shigeo; Kamada, Hiroshi (National Inst. of Radiological Sciences, Nakaminato, Ibaraki (Japan). Nakaminato Lab. Branch Office)


    Iodine-129 will be accumulated in the environment owing to its long half-life. In order to estimate its impact on man, it is necessary to obtain the information about its accumulation and movement in the environment over the long period. In this paper, the sorption and desorption of iodide (I/sup -/) on sandy soils were examined by using column and batch experiments. The results obtained were as follows: 1) Every breakthrough curves of I/sup -/ showed plateau, before the ratio of concentration (C/C/sub 0/) were reached 1.0. The ratio C/C/sub 0/ on plateau in the effluent was affected by the kind of soil and NaI concentration in the inflow solution. 2) Iodine once sorbed on soil would be scarcely removed with 5.0 x 10/sup -4/ mol/l CaCl/sub 2/ solution. 3) Chemical form of iodine in the effluent was identified, showing that, more than 90% was recovered as I/sup -/. 4) In batch experiment, the equilibrium period on the sorption of I/sup -/ by anion exchange resin and soil was examined. The equilibrum period on the sorption by anion exchange resin was within 3 hr, but the period by soil was more than 15 days. This means that the sorption phenomenon of I/sup -/ to soil is not always based on an ion exchange reaction on the surface of soil particle. 5) A new theory should be examined for evaluating the movement of I/sup -/ in a soil.

  8. Study on Introduction of CO2 Free Energy to Japan with Liquid Hydrogen (United States)

    Kamiya, Shoji; Nishimura, Motohiko; Harada, Eichi

    In Japan, both CO2(Carbon dioxide) emission reduction and energy security are the very important social issues after Fukushima Daiichi accident. On the other hand, FCV (Fuel Cell Vehicle)using hydrogen will be on the market in 2015. Introducing large mass hydrogen energy is being expected as expanding hydrogen applications, or solution to energy issues of Japan.And then,the Japanese government announced the road map for introducing hydrogen energy supply chain in this June,2014. Under these circumstances, imported CO2 free hydrogen will be one of the solutions for energy security and CO2 reduction, if the hydrogen price is affordable. To achieve this, Kawasaki Heavy Industries, Ltd. (KHI) performed a feasibility studyon CO2-free hydrogen energy supply chainfrom Australian brown coal linked with CCS (Carbon dioxide Capture and Storage) to Japan. In the study, hydrogen production systems utilizing brown coal gasificationandLH2 (liquid hydrogen)systems as storing and transporting hydrogen are examined.This paper shows the possibilityof realizingthe CO2 free hydrogen supply chain, the cost breakdown of imported hydrogen cost, its cost competitiveness with conventionalfossil, andLH2systems as key technologies of the hydrogen energy chain.

  9. Hydrogen bond dynamics in alcohols studied by 2D IR spectroscopy

    NARCIS (Netherlands)

    Shinokita, Keisuke; Cunha, Ana V.; Jansen, Thomas L C; Pshenichnikov, Maxim S.


    Ultrafast hydrogen-bond dynamics in alcohols are studied by 2D IR spectroscopy and combined molecular dynamics—quantum mechanical simulations on the OH stretching mode. Fast memory loss in *100 fs are attributed to intact hydrogen-bond fluctuations. Stable (at the experimental timescale) hydrogen

  10. Case study of hydrogen bonding in a hydrophobic cavity. (United States)

    Chen, Yi-Chen; Cheng, Chao-Sheng; Tjong, Siu-Cin; Yin, Hsien-Sheng; Sue, Shih-Che


    Protein internal hydrogen bonds and hydrophobicity determine protein folding and structure stabilization, and the introduction of a hydrogen bond has been believed to represent a better interaction for consolidating protein structure. We observed an alternative example for chicken IL-1β. The native IL-1β contains a hydrogen bond between the Y157 side-chain OηH and I133 backbone CO, whereby the substitution from Tyr to Phe abolishes the connection and the mutant without the hydrogen bond is more stable. An attempt to explain the energetic view of the presence of the hydrogen bond fails when only considering the nearly identical X-ray structures. Here, we resolve the mechanism by monitoring the protein backbone dynamics and interior hydrogen bond network. IL-1β contains a hydrophobic cavity in the protein interior, and Y157 is one of the surrounding residues. The Y157 OηH group introduces an unfavorable energy in the hydrophobic cavity, therefore sequestering itself by forming a hydrogen bond with the proximate residue I133. The hydrogen bonding confines Y157 orientation but exerts a force to disrupt the hydrogen bond network surrounding the cavity. The effect propagates over the entire protein and reduces the stability, as reflected in the protein backbone dynamics observed by an NMR hydrogen-deuterium (H/D) exchange experiment. We describe the particular case in which a hydrogen bond does not necessarily confer enhanced protein stability while the disruption of hydrophobicity must be integrally considered.

  11. Radiation Shielding Materials Containing Hydrogen, Boron, and Nitrogen: Systematic Computational and Experimental Study. Phase I (United States)

    Thibeault, Sheila A.; Fay, Catharine C.; Lowther, Sharon E.; Earle, Kevin D.; Sauti, Godfrey; Kang, Jin Ho; Park, Cheol; McMullen, Amelia M.


    The key objectives of this study are to investigate, both computationally and experimentally, which forms, compositions, and layerings of hydrogen, boron, and nitrogen containing materials will offer the greatest shielding in the most structurally robust combination against galactic cosmic radiation (GCR), secondary neutrons, and solar energetic particles (SEP). The objectives and expected significance of this research are to develop a space radiation shielding materials system that has high efficacy for shielding radiation and that also has high strength for load bearing primary structures. Such a materials system does not yet exist. The boron nitride nanotube (BNNT) can theoretically be processed into structural BNNT and used for load bearing structures. Furthermore, the BNNT can be incorporated into high hydrogen polymers and the combination used as matrix reinforcement for structural composites. BNNT's molecular structure is attractive for hydrogen storage and hydrogenation. There are two methods or techniques for introducing hydrogen into BNNT: (1) hydrogen storage in BNNT, and (2) hydrogenation of BNNT (hydrogenated BNNT). In the hydrogen storage method, nanotubes are favored to store hydrogen over particles and sheets because they have much larger surface areas and higher hydrogen binding energy. The carbon nanotube (CNT) and BNNT have been studied as potentially outstanding hydrogen storage materials since 1997. Our study of hydrogen storage in BNNT - as a function of temperature, pressure, and hydrogen gas concentration - will be performed with a hydrogen storage chamber equipped with a hydrogen generator. The second method of introducing hydrogen into BNNT is hydrogenation of BNNT, where hydrogen is covalently bonded onto boron, nitrogen, or both. Hydrogenation of BN and BNNT has been studied theoretically. Hyper-hydrogenated BNNT has been theoretically predicted with hydrogen coverage up to 100% of the individual atoms. This is a higher hydrogen content

  12. The role of radiation damage on retention and temperature intervals of helium and hydrogen detrapping in structural materials

    Energy Technology Data Exchange (ETDEWEB)

    Tolstolutskaya, G.D., E-mail: [National Science Center “Kharkov Institute of Physics and Technology”, 1, Akademicheskaya St., 61108 Kharkov (Ukraine); Ruzhytskyi, V.V.; Voyevodin, V.N.; Kopanets, I.E.; Karpov, S.A.; Nikitin, A.V. [National Science Center “Kharkov Institute of Physics and Technology”, 1, Akademicheskaya St., 61108 Kharkov (Ukraine)


    An experimental study of hydrogen/deuterium behavior in ferritic–martensitic stainless steels EP-450 (Cr13Mo2NbVB), EP-852 (Cr13Mo2VS), and RUSFER-EK-181 (Fe12Cr2WVTaB) is presented. The effect of displacement damage (dpa) resulting from irradiation with helium, hydrogen, and argon ions on features of deuterium detrapping and retention in steels was studied using ion implantation, nuclear reaction depth profiling, and thermal desorption spectrometry techniques. Numerical simulation on the basis of the continuum rate theory was applied for obtaining thermodynamic parameters of deuterium trapping and desorption in steels.

  13. The kinetic study of oxidation of iodine by hydrogen peroxide

    Energy Technology Data Exchange (ETDEWEB)

    Cantrel, L. [Institut de Protection et de Surete Nucleaire, IPNS, CEN Cadarache, Saint Paul lez Durance (France); Chopin, J. [Laboratoire d`Electrochimie Inorganique, ENSSPICAM, Marseille (France)


    Iodine chemistry is one of the most important subjects of research in the field of reactor safety because this element can form volatile species which represent a biological hazard for environment. As the iodine and the peroxide are both present in the sump of the containment in the event of a severe accident on a light water nuclear reactor, it can be important to improve the knowledge on the reaction of oxidation of iodine by hydrogen peroxide. The kinetics of iodine by hydrogen peroxide has been studied in acid solution using two different analytical methods. The first is a UV/Vis spectrophotometer which records the transmitted intensity at 460 nm as a function of time to follow the decrease of iodine concentration, the second is an amperometric method which permits to record the increase of iodine+1 with time thanks to the current of reduction of iodine+1 to molecular iodine. The iodine was generated by Dushman reaction and the series of investigations were made at 40{sup o}C in a continuous stirring tank reactor. The influence of the initial concentrations of iodine, iodate, hydrogen peroxide, H{sup +} ions has been determined. The kinetics curves comprise two distinct chemical phases both for molecular iodine and for iodine+1. The relative importance of the two processes is connected to the initial concentrations of [I{sub 2}], [IO{sub 3}{sup -}], [H{sub 2}O{sub 2}] and [H{sup +}]. A rate law has been determined for the two steps for molecular iodine. (author) figs., tabs., 22 refs.

  14. Spherical Cryogenic Hydrogen Tank Preliminary Design Trade Studies (United States)

    Arnold, Steven M.; Bednarcyk, Brett A.; Collier, Craig S.; Yarrington, Phillip W.


    A structural analysis, sizing optimization, and weight prediction study was performed by Collier Research Corporation and NASA Glenn on a spherical cryogenic hydrogen tank. The tank consisted of an inner and outer wall separated by a vacuum for thermal insulation purposes. HyperSizer (Collier Research and Development Corporation), a commercial automated structural analysis and sizing software package was used to design the lightest feasible tank for a given overall size and thermomechanical loading environment. Weight trade studies were completed for different panel concepts and metallic and composite material systems. Extensive failure analyses were performed for each combination of dimensional variables, materials, and layups to establish the structural integrity of tank designs. Detailed stress and strain fields were computed from operational temperature changes and pressure loads. The inner tank wall is sized by the resulting biaxial tensile stresses which cause it to be strength driven, and leads to an optimum panel concept that need not be stiffened. Conversely, the outer tank wall is sized by a biaxial compressive stress field, induced by the pressure differential between atmospheric pressure and the vacuum between the tanks, thereby causing the design to be stability driven and thus stiffened to prevent buckling. Induced thermal stresses become a major sizing driver when a composite or hybrid composite/metallic material systems are used for the inner tank wall for purposes such as liners to contain the fuel and reduce hydrogen permeation.

  15. Experimental studies of irradiated and hydrogen implantation damaged reactor steels

    Energy Technology Data Exchange (ETDEWEB)

    Slugeň, Vladimír, E-mail:; Pecko, Stanislav; Sojak, Stanislav


    Radiation degradation of nuclear materials can be experimentally simulated via ion implantation. In our case, German reactor pressure vessel (RPV) steels were studied by positron annihilation lifetime spectroscopy (PALS). This unique non-destructive method can be effectively applied for the evaluation of microstructural changes and for the analysis of degradation of reactor steels due to neutron irradiation and proton implantation. Studied specimens of German reactor pressure vessel steels are originally from CARINA/CARISMA program. Eight specimens were measured in as-received state and two specimens were irradiated by neutrons in German experimental reactor VAK (Versuchsatomkraftwerk Kahl) in the 1980s. One of the specimens which was in as-received and neutron irradiated condition was also used for simulation of neutron damage by hydrogen nuclei implantation. Defects with the size of about 1–2 vacancies with relatively small contribution (with intensity on the level of 20–40 %) were observed in “as-received” steels. A significant increase in the size of the induced defects due to neutron damage was observed in the irradiated specimens resulting in 2–3 vacancies. The size and intensity of defects reached a similar level as in the specimens irradiated in the nuclear reactor due to the implantation of hydrogen ions with energies of 100 keV (up to the depth <500 nm).

  16. Experimental studies of irradiated and hydrogen implantation damaged reactor steels (United States)

    Slugeň, Vladimír; Pecko, Stanislav; Sojak, Stanislav


    Radiation degradation of nuclear materials can be experimentally simulated via ion implantation. In our case, German reactor pressure vessel (RPV) steels were studied by positron annihilation lifetime spectroscopy (PALS). This unique non-destructive method can be effectively applied for the evaluation of microstructural changes and for the analysis of degradation of reactor steels due to neutron irradiation and proton implantation. Studied specimens of German reactor pressure vessel steels are originally from CARINA/CARISMA program. Eight specimens were measured in as-received state and two specimens were irradiated by neutrons in German experimental reactor VAK (Versuchsatomkraftwerk Kahl) in the 1980s. One of the specimens which was in as-received and neutron irradiated condition was also used for simulation of neutron damage by hydrogen nuclei implantation. Defects with the size of about 1-2 vacancies with relatively small contribution (with intensity on the level of 20-40 %) were observed in "as-received" steels. A significant increase in the size of the induced defects due to neutron damage was observed in the irradiated specimens resulting in 2-3 vacancies. The size and intensity of defects reached a similar level as in the specimens irradiated in the nuclear reactor due to the implantation of hydrogen ions with energies of 100 keV (up to the depth <500 nm).

  17. Hydrogen storage by physisorption on porous materials

    Energy Technology Data Exchange (ETDEWEB)

    Panella, B.


    A great challenge for commercializing hydrogen powered vehicles is on-board hydrogen storage using economic and secure systems. A possible solution is hydrogen storage in light-weight solid materials. Here three principle storage mechanisms can be distinguished: i) absorption of hydrogen in metals ii) formation of compounds with ionic character, like complex hydrides and iii) physisorption (or physical adsorption) of hydrogen molecules on porous materials. Physical adsorption exhibits several advantages over chemical hydrogen storage as for example the complete reversibility and the fast kinetics. Two classes of porous materials were investigated for physical hydrogen storage, i.e. different carbon nanostructures and crystalline metal-organic frameworks possessing extremely high specific surface area. Hydrogen adsorption isotherms were measured using a Sieverts' apparatus both at room temperature and at 77 K at pressures up to the saturation regime. Additionally, the adsorption sites of hydrogen in these porous materials were identified using thermal desorption spectroscopy extended to very low temperatures (down to 20 K). Furthermore, the adsorbed hydrogen phase was studied in various materials using Raman spectroscopy at different pressures and temperatures. The results show that the maximum hydrogen storage capacity of porous materials correlates linearly with the specific surface area and is independent of structure and composition. In addition the pore structure of the adsorbent plays an important role for hydrogen storage since the adsorption sites for H2 could be assigned to pores possessing different dimensions. Accordingly it was shown that small pores are necessary to reach high storage capacities already at low pressures. This new understanding may help to tailor and optimize new porous materials for hydrogen storage. (orig.)

  18. Intramolecular hydrogen-bonding studies by NMR spectroscopy

    CERN Document Server

    Cantalapiedra, N A


    o-methoxybenzamide and N-methyl-o-methylbenzamide, using the pseudo-contact shifts calculated from the sup 1 H and sup 1 sup 3 C NMR spectra. The main conformation present in solution for o-fluorobenzamide was the one held by an intramolecular N-H...F hydrogen bond. Ab-initio calculations (at the RHF/6-31G* level) have provided additional data for the geometry of the individual molecules. A conformational equilibrium study of some nipecotic acid derivatives (3-substituted piperidines: CO sub 2 H, CO sub 2 Et, CONH sub 2 , CONHMe, CONEt sub 2) and cis-1,3-disubstituted cyclohexane derivatives (NHCOMe/CO sub 2 Me, NHCOMe/CONHMe, NH sub 2 /CO sub 2 H) has been undertaken in a variety of solvents, in order to predict the intramolecular hydrogen-bonding energies involved in the systems. The conformer populations were obtained by direct integration of proton peaks corresponding to the equatorial and axial conformations at low temperature (-80 deg), and by geometrically dependent coupling constants ( sup 3 J sub H s...

  19. An experimental study of high-hydrogen welding processes

    Energy Technology Data Exchange (ETDEWEB)

    Fydrych, D.; Labonowski, J.


    This paper presents investigation results of determination of the diffusible hydrogen content in deposited metal obtained by means of two most often used methods-the glycerin method and the mercury method. Relation has been defined between results of those methods in the area characteristic of low-hydrogen as well as high-hydrogen welding processes. Relations available in the literature do not include the diffusible hydrogen content in deposited metal greater than 35 ml/100 g. Extending the scope of analysis of the diffusible hydrogen quantity to an 80 ml/100 g level considerably simplifies carrying out the steel weldability assessment with the use of high-hydrogen processes and with welding in water environment. (Author)

  20. Study of properties of tungsten irradiated in hydrogen atmosphere (United States)

    Tazhibayeva, I.; Skakov, M.; Baklanov, V.; Koyanbayev, E.; Miniyazov, A.; Kulsartov, T.; Ponkratov, Yu.; Gordienko, Yu.; Zaurbekova, Zh.; Kukushkin, I.; Nesterov, E.


    The paper presents the results of the experiments with DF (double forged) tungsten samples irradiated at the WWR-K research reactor in hydrogen and helium atmospheres. The irradiation time was 3255 h (135.6 d). After reactor irradiation, W samples have been subjected to investigations of their activity level, hardness, and microstructure, as well as x-ray and texture observations. The hydrogen yield released from irradiated tungsten samples have been measured using TDS-method. The hydrogen concentration in the tungsten samples irradiated in hydrogen was higher than that in the samples irradiated in helium atmosphere. It is shown that the surface microstructure of tungsten samples irradiated in hydrogen is characterized by micro-pits, inclusions and blisters in the form of bubbles, which were not observed earlier for tungsten irradiated in hydrogen.

  1. Fundamental studies of supported bimetallic catalysts by NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Savargaonkar, Nilesh [Iowa State Univ., Ames, IA (United States)


    Various hydrogenation reactions on transition metals are important commercially whereas certain hydrogenolysis reactions are useful from fundamental point of view. Understanding the hydrogen mobility and kinetics of adsorption-desorption of hydrogen is important in understanding the mechanisms of such reactions involving hydrogen. The kinetics of hydrogen chemisorption was studied by means of selective excitation NMR on silica supported Pt, Rh and Pt-Rh catalysts. The activation energy of hydrogen desorption was found to be lower on silica supported Pt catalysts as compared to Rh and Pt-Rh catalysts. It was found that the rates of hydrogen adsorption and desorption on Pt-Rh catalyst were similar to those on Rh catalyst and much higher as compared to Pt catalyst. The Ru-Ag bimetallic system is much simpler to study than the Pt-Rh system and serves as a model system to characterize more complicated systems such as the K/Ru system. Ag was found to decrease the amounts of adsorbed hydrogen and the hydrogen-to-ruthenium stoichiometry. Ag reduced the populations of states with low and intermediate binding energies of hydrogen on silica supported Ru catalyst. The rates of hydrogen adsorption and desorption were also lower on silica supported Ru-Ag catalyst as compared to Ru catalyst. This report contains introductory information, the literature review, general conclusions, and four appendices. An additional four chapters and one appendix have been processed separately for inclusion on the data base.

  2. Hydrogen storage studies of palladium decorated nitrogen doped graphene nanoplatelets. (United States)

    Vinayan, B P; Sethupathi, K; Ramaprabhu, S


    Hydrogen storage in materials is of significant importance in the present scenario of depleting conventional energy sources. Porous solids such as activated carbon or nanostructured carbon materials have promising future as hydrogen storage media. The hydrogen storage capacity in nanostructured carbon materials can be further enhanced by atomic hydrogen spillover from a supported catalyst. In the present work, the hydrogen storage properties of nitrogen doped graphene nanoplatelets (N-GNP) and palladium decorated nitrogen doped graphene nanoplatelets (Pd/N-GNP) have been investigated. The results show that hydrogen uptake capacity of nitrogen doped graphene nanoplatelets and palladium decorated nitrogen doped graphene nanoplatelets at pressure 32 bar and temperature 25 degrees C is 0.42 wt% and 1.25 wt% respectively. The dispersion of palladium nanoparticles increases the hydrogen storage capacity of nitrogen doped graphene nanoplatelets by 0.83 wt%. This may be due to high dispersion of palladium nanoparticles and strong adhesion between metal and graphene nanoplatelets over the surface of N-GNP, which enhances the spillover mechanism. Thus, an increase in the hydrogen spillover effect and the binding energy between metal nanoparticles and supporting material achieved by nitrogen doping has been observed to result in a higher hydrogen storage capacity of pristine GNP.

  3. Modeling Organic Contaminant Desorption from Municipal Solid Waste Components (United States)

    Knappe, D. R.; Wu, B.; Barlaz, M. A.


    Approximately 25% of the sites on the National Priority List (NPL) of Superfund are municipal landfills that accepted hazardous waste. Unlined landfills typically result in groundwater contamination, and priority pollutants such as alkylbenzenes are often present. To select cost-effective risk management alternatives, better information on factors controlling the fate of hydrophobic organic contaminants (HOCs) in landfills is required. The objectives of this study were (1) to investigate the effects of HOC aging time, anaerobic sorbent decomposition, and leachate composition on HOC desorption rates, and (2) to simulate HOC desorption rates from polymers and biopolymer composites with suitable diffusion models. Experiments were conducted with individual components of municipal solid waste (MSW) including polyvinyl chloride (PVC), high-density polyethylene (HDPE), newsprint, office paper, and model food and yard waste (rabbit food). Each of the biopolymer composites (office paper, newsprint, rabbit food) was tested in both fresh and anaerobically decomposed form. To determine the effects of aging on alkylbenzene desorption rates, batch desorption tests were performed after sorbents were exposed to toluene for 30 and 250 days in flame-sealed ampules. Desorption tests showed that alkylbenzene desorption rates varied greatly among MSW components (PVC slowest, fresh rabbit food and newsprint fastest). Furthermore, desorption rates decreased as aging time increased. A single-parameter polymer diffusion model successfully described PVC and HDPE desorption data, but it failed to simulate desorption rate data for biopolymer composites. For biopolymer composites, a three-parameter biphasic polymer diffusion model was employed, which successfully simulated both the initial rapid and the subsequent slow desorption of toluene. Toluene desorption rates from MSW mixtures were predicted for typical MSW compositions in the years 1960 and 1997. For the older MSW mixture, which had a

  4. A First Principles study on Boron-doped Graphene decorated by Ni-Ti-Mg atoms for Enhanced Hydrogen Storage Performance (United States)

    Nachimuthu, Santhanamoorthi; Lai, Po-Jung; Leggesse, Ermias Girma; Jiang, Jyh-Chiang


    We proposed a new solid state material for hydrogen storage, which consists of a combination of both transition and alkaline earth metal atoms decorating a boron-doped graphene surface. Hydrogen adsorption and desorption on this material was investigated using density functional theory calculations. We find that the diffusion barriers for H atom migration and desorption energies are lower than for the previously designed mediums and the proposed medium can reach the gravimetric capacity of ~6.5 wt % hydrogen, which is much higher than the DOE target for the year 2015. Molecular Dynamics simulations show that metal atoms are stably adsorbed on the B doped graphene surface without clustering, which will enhance the hydrogen storage capacity. PMID:26577659

  5. Microporous Metal Organic Materials for Hydrogen Storage

    Energy Technology Data Exchange (ETDEWEB)

    S. G. Sankar; Jing Li; Karl Johnson


    We have examined a number of Metal Organic Framework Materials for their potential in hydrogen storage applications. Results obtained in this study may, in general, be summarized as follows: (1) We have identified a new family of porous metal organic framework materials with the compositions M (bdc) (ted){sub 0.5}, {l_brace}M = Zn or Co, bdc = biphenyl dicarboxylate and ted = triethylene diamine{r_brace} that adsorb large quantities of hydrogen ({approx}4.6 wt%) at 77 K and a hydrogen pressure of 50 atm. The modeling performed on these materials agree reasonably well with the experimental results. (2) In some instances, such as in Y{sub 2}(sdba){sub 3}, even though the modeling predicted the possibility of hydrogen adsorption (although only small quantities, {approx}1.2 wt%, 77 K, 50 atm. hydrogen), our experiments indicate that the sample does not adsorb any hydrogen. This may be related to the fact that the pores are extremely small or may be attributed to the lack of proper activation process. (3) Some samples such as Zn (tbip) (tbip = 5-tert butyl isophthalate) exhibit hysteresis characteristics in hydrogen sorption between adsorption and desorption runs. Modeling studies on this sample show good agreement with the desorption behavior. It is necessary to conduct additional studies to fully understand this behavior. (4) Molecular simulations have demonstrated the need to enhance the solid-fluid potential of interaction in order to achieve much higher adsorption amounts at room temperature. We speculate that this may be accomplished through incorporation of light transition metals, such as titanium and scandium, into the metal organic framework materials.

  6. A DLTS study of hydrogen doped czochralski-grown silicon

    Energy Technology Data Exchange (ETDEWEB)

    Jelinek, M. [Infineon Technologies Austria AG, 9500 Villach (Austria); Laven, J.G. [Infineon Technologies AG, 81726 Munich (Germany); Kirnstoetter, S. [Institute of Solid State Physics, Graz University of Technology, 8010 Graz (Austria); Schustereder, W. [Infineon Technologies Austria AG, 9500 Villach (Austria); Schulze, H.-J. [Infineon Technologies AG, 81726 Munich (Germany); Rommel, M. [Fraunhofer Institute of Integrated Systems and Devices IISB, 91058 Erlangen (Germany); Frey, L. [Fraunhofer Institute of Integrated Systems and Devices IISB, 91058 Erlangen (Germany); Chair of Electron Devices, FAU Erlangen-Nuremberg, 91058 Erlangen (Germany)


    In this study we examine proton implanted and subsequently annealed commercially available CZ wafers with the DLTS method. Depth-resolved spreading resistance measurements are shown, indicating an additional peak in the induced doping profile, not seen in the impurity-lean FZ reference samples. The additional peak lies about 10–15 μm deeper than the main peak near the projected range of the protons. A DLTS characterization in the depth of the additional peak indicates that it is most likely not caused by classical hydrogen-related donors known also from FZ silicon but by an additional donor complex whose formation is assisted by the presence of silicon self-interstitials.

  7. Numerical and Experimental Study of Mixing Processes Associated with Hydrogen and High Hydrogen Content Fuels

    Energy Technology Data Exchange (ETDEWEB)

    McDonell, Vincent; Hill, Scott; Akbari, Amin; McDonell, Vincent


    As simulation capability improves exponentially with increasingly more cost effective CPUs and hardware, it can be used ?routinely? for engineering applications. Many commercial products are available and they are marketed as increasingly powerful and easy to use. The question remains as to the overall accuracy of results obtained. To support the validation of the CFD, a hierarchical experiment was established in which the type of fuel injection (radial, axial) as well as level of swirl (non-swirling, swirling) could be systematically varied. The effort was limited to time efficient approaches (i.e., generally RANS approaches) although limited assessment of time resolved methods (i.e., unsteady RANS and LES) were considered. Careful measurements of the flowfield velocity and fuel concentration were made using both intrusive and non-intrusive methods. This database was then used as the basis for the assessment of the CFD approach. The numerical studies were carried out with a statistically based matrix. As a result, the effect of turbulence model, fuel type, axial plane, turbulent Schmidt number, and injection type could be studied using analysis of variance. The results for the non-swirling cases could be analyzed as planned, and demonstrate that turbulence model selection, turbulence Schmidt number, and the type of injection will strongly influence the agreement with measured values. Interestingly, the type of fuel used (either hydrogen or methane) has no influence on the accuracy of the simulations. For axial injection, the selection of proper turbulence Schmidt number is important, whereas for radial injection, the results are relatively insensitive to this parameter. In general, it was found that the nature of the flowfield influences the performance of the predictions. This result implies that it is difficult to establish a priori the ?best? simulation approach to use. However, the insights from the relative orientation of the jet and flow do offer some

  8. A Study on Stress-induced Hydrogen Diffusion in Zircaloy-4 cladding

    Energy Technology Data Exchange (ETDEWEB)

    Jeong, Jin-Ho; Lee, Ji-Min; Kim, Yong-Soo [Hanyang University, Seoul (Korea, Republic of)


    This study was conducted to confirm whether the hydrogen can diffuse induced by stress gradient in the isothermal conditions. So far the following conclusions were drawn: Hydrogen can be diffused by stress gradient in the isothermal conditions and Certain threshold condition may exist on hydrogen diffusion. The absorbed hydrogen precipitates into a hydride platelet which is considered as one of the limiting factor threatening the integrity of spent nuclear fuel during dry storage. Thus, it is important to understand thoroughly the behavior of hydrogen in the zirconium. In particular, hydrogen diffusion is known to be affected by gradient of temperature, hydrogen, and stress. The influence of temperature and concentration is well known as Soret effect and Fick's law, respectively. However, the effect of stress gradient on hydrogen diffusion is unclear so far. For this reason, understanding of delayed hydride cracking (DHC), which is a time-dependent crack growth mechanism, continues to be a controversial issue. Currently, there are two major models to explain the process of DHC. Puls claims it is driven by diffusion of hydrogen towards crack tip due to chemical potential difference which is generated by stress gradient between the crack tip and bulk region. In contrast, Kim explains that the first step of DHC is stress-induced precipitation of supersaturated hydrogen at the crack tip. Then hydrogen migrates towards crack tip due to concentration gradient between the two regions.

  9. Sum frequency generation spectroscopy study of hydrogenated stepped Si(111) surfaces made by molecular hydrogen exposure (United States)

    Hien, K. T. T.; Sattar, M. A.; Miyauchi, Y.; Mizutani, G.; Rutt, H. N.


    Hydrogen adsorption on stepped Si(111) surfaces 9.5° miscut in the [ 1 ̅ 1 ̅ 2 ] direction has been investigated in situ in a UHV chamber with a base pressure of 10-8 Pa. The H-Si(111)1×1 surface was prepared by exposing the wafer to ultra-pure hydrogen gas at a pressure of 470 Pa. Termination of hydrogen on terraces and steps was observed by sum frequency generation (SFG) with several polarization combinations such as ppp, ssp, pps, spp, psp, sps, pss and sss. Here the 1st, 2nd and 3rd symbols indicate SFG, visible and IR polarizations, respectively. ppp and ssp-SFG clearly showed only two modes: the Si-H stretching vibration terrace mode at 2082 cm-1 (A) and the vertical step dihydride vibration mode at 2094 cm-1 (C1). Interesting points are the appearance of the C1 mode in contrast to the previous SFG spectrum of the H-Si(111)1×1 surface with the same miscut surface angle prepared by wet chemical etching. We suggest that the formation of step dihydride and its orientation on the Si(111) stepped surfaces depend strongly on the preparation method.

  10. Thermodynamics of Hydrogen in Confined Lattice


    Xiao, Xin


    Three of the most important questions concerning hydrogen storage in metals are how much hydrogen can be absorbed, how fast it can be absorbed (or released) and finally how strongly the hydrogen is bonded. In transition metals hydrogen occupies interstitial sites and the absorption as well as desorption of hydrogen can be fast. The enthalpy of the hydride formation is determined by the electronic structure of the absorbing material, which determines the amount of energy released in the hydrog...

  11. Hydrogen Mixing Studies (HMS), user`s manual

    Energy Technology Data Exchange (ETDEWEB)

    Lam, K.L.; Wilson, T.L.; Travis, J.R.


    Hydrogen Mixing Studies (HMS) is a best-estimate analysis tool for predicting the transport, mixing, and combustion of hydrogen and other gases in nuclear reactor containments and other facilities. It can model geometrically complex facilities having multiple compartments and internal structures. The code can simulate the effects of steam condensation, heat transfer to walls and internal structures, chemical kinetics, and fluid turbulence. The gas mixture may consist of components included in a built-in library of 20 species. HMS is a finite-volume computer code that solves the time-dependent, three-dimensional (3D) compressible Navier Stokes equations. Both Cartesian and cylindrical coordinate systems are available. Transport equations for the fluid internal energy and for gas species densities are also solved. HMS was originally developed to run on Cray-type supercomputers with vector-processing units that greatly improve the computational speed, especially for large, complex problems. Recently the code has been converted to run on Sun workstations. Both the Cray and Sun versions have the same built-in graphics capabilities that allow 1D, 2D, 3D, and time-history plots of all solution variables. Other code features include a restart capability and flexible definitions of initial and time-dependent boundary conditions. This manual describes how to use the code. It explains how to set up the model geometry, define walls and obstacles, and specify gas species and material properties. Definitions of initial and boundary conditions are also described. The manual also describes various physical model and numerical procedure options, as well as how to turn them on. The reader also learns how to specify different outputs, especially graphical display of solution variables. Finally sample problems are included to illustrate some applications of the code. An input deck that illustrates the minimum required data to run HMS is given at the end of this manual.

  12. Thermodynamics and Kinetics of Phase Transformations in Hydrogen Storage Materials

    Energy Technology Data Exchange (ETDEWEB)

    Ceder, Gerbrand; Marzari, Nicola


    The aim of this project is to develop and apply computational materials science tools to determine and predict critical properties of hydrogen storage materials. By better understanding the absorption/desorption mechanisms and characterizing their physical properties it is possible to explore and evaluate new directions for hydrogen storage materials. Particular emphasis is on the determination of the structure and thermodynamics of hydrogen storage materials, the investigation of microscopic mechanisms of hydrogen uptake and release in various materials and the role of catalysts in this process. As a team we have decided to focus on a single material, NaAlH{sub 4}, in order to fully be able to study the many aspects of hydrogen storage. We have focused on phase stability, mass transport and size-dependent reaction mechanisms in this material.

  13. Hydrogen storage by functionalised Poly(ether ether ketone)

    Energy Technology Data Exchange (ETDEWEB)

    Pedicini, R.; Giacoppo, G.; Carbone, A.; Passalacqua, E. [CNR-ITAE, Messina (Italy). Inst. for Advanced Energy Technologies


    In this work a functionalised polymer was studied as potential material for hydrogen storage in solid state. A Poly(ether ether ketone) (PEEK) matrix was modified by a manganese oxide in situ formation. Here we report the functionalisation process and the preliminary results on hydrogen storage capability of the synthesised polymer. The polymer was characterized by Scanning Electron Microscopy, X-ray diffraction, Transmission Electron Microscopy and Gravimetric Hydrogen Adsorption measurements. In the functionalised PEEK, morphological changes occur as a function of oxide precursor concentration and reaction time. Promising results by gravimetric measurements were obtained with a hydrogen sorption of 0.24%wt/wt at 50 C and 60 bar, moreover, reversibility hydrogen adsorption and desorption in a wide range of both temperature and pressure was confirmed. (orig.)

  14. Multicenter Matrix-Assisted Laser Desorption Ionization-Time of Flight Mass Spectrometry Study for Identification of Clinically Relevant Nocardia spp. (United States)

    Blosser, Sara J; Drake, Steven K; Andrasko, Jennifer L; Henderson, Christina M; Kamboj, Kamal; Antonara, Stella; Mijares, Lilia; Conville, Patricia; Frank, Karen M; Harrington, Susan M; Balada-Llasat, Joan-Miquel; Zelazny, Adrian M


    This multicenter study analyzed Nocardia spp., including extraction, spectral acquisition, Bruker matrix-assisted laser desorption ionization-time of flight mass spectrometry (MALDI-TOF MS) identification, and score interpretation, using three Nocardia libraries, the Bruker, National Institutes of Health (NIH), and The Ohio State University (OSU) libraries, and compared the results obtained by each center. A standardized study protocol, 150 Nocardia isolates, and NIH and OSU Nocardia MALDI-TOF MS libraries were distributed to three centers. Following standardized culture, extraction, and MALDI-TOF MS analysis, isolates were identified using score cutoffs of ≥2.0 for species/species complex-level identification and ≥1.8 for genus-level identification. Isolates yielding a score of Nocardia MALDI-TOF MS library with both the OSU and NIH libraries increased the genus-level and species-level identification by 18.2% and 36.9%, respectively. Overall, this study demonstrates the ability of diverse clinical microbiology laboratories to utilize MALDI-TOF MS for the rapid identification of clinically relevant Nocardia spp. and to implement MALDI-TOF MS libraries developed by single laboratories across institutions. Copyright © 2016, American Society for Microbiology. All Rights Reserved.

  15. Multicenter Matrix-Assisted Laser Desorption Ionization–Time of Flight Mass Spectrometry Study for Identification of Clinically Relevant Nocardia spp. (United States)

    Blosser, Sara J.; Drake, Steven K.; Andrasko, Jennifer L.; Henderson, Christina M.; Kamboj, Kamal; Antonara, Stella; Mijares, Lilia; Conville, Patricia; Frank, Karen M.; Harrington, Susan M.; Balada-Llasat, Joan-Miquel


    This multicenter study analyzed Nocardia spp., including extraction, spectral acquisition, Bruker matrix-assisted laser desorption ionization–time of flight mass spectrometry (MALDI-TOF MS) identification, and score interpretation, using three Nocardia libraries, the Bruker, National Institutes of Health (NIH), and The Ohio State University (OSU) libraries, and compared the results obtained by each center. A standardized study protocol, 150 Nocardia isolates, and NIH and OSU Nocardia MALDI-TOF MS libraries were distributed to three centers. Following standardized culture, extraction, and MALDI-TOF MS analysis, isolates were identified using score cutoffs of ≥2.0 for species/species complex-level identification and ≥1.8 for genus-level identification. Isolates yielding a score of Nocardia MALDI-TOF MS library with both the OSU and NIH libraries increased the genus-level and species-level identification by 18.2% and 36.9%, respectively. Overall, this study demonstrates the ability of diverse clinical microbiology laboratories to utilize MALDI-TOF MS for the rapid identification of clinically relevant Nocardia spp. and to implement MALDI-TOF MS libraries developed by single laboratories across institutions. PMID:26912758

  16. Kinetic Ising model for desorption from a chain (United States)

    Geldart, D. J. W.; Kreuzer, H. J.; Rys, Franz S.


    Adsorption along a linear chain of adsorption sites is considered in an Ising model with nearest neighbor interactions. The kinetics are studied in a master equation approach with transition probabilities describing single spin flips to mimic adsorption-desorption processes. Exchange of two spins to account for diffusion can be included as well. Numerical results show that desorption is frequently of fractional (including zero) order. Only at low coverage and high temperature is desorption a first order process. Finite size effects and readsorption are also studied.

  17. First principle calculations for improving desorption temperature in ...

    Indian Academy of Sciences (India)

    ... we predict the improvement of the desorption temperature and the hydrogen storage properties of doped Mg-based hydrides such as,Mg15AMH32 (AM = Ca, Sr and Ba) as a super cell 2 × 2 × 2 of MgH2. In particular, the electronic structure has been obtained numerically using the all-electron full-potential local-orbital ...

  18. Adsorption/desorption of Cd(II), Cu(II) and Pb(II) using chemically modified orange peel: Equilibrium and kinetic studies (United States)

    Lasheen, Mohamed R.; Ammar, Nabila S.; Ibrahim, Hanan S.


    Waste materials from industries such as food processing may act as cost effective and efficient biosorbents to remove toxic contaminants from wastewater. This study aimed to establish an optimized condition and closed loop application of processed orange peel for metals removal. A comparative study of the adsorption capacity of the chemically modified orange peel was performed against environmentally problematic metal ions, namely, Cd 2+, Cu 2+ and Pb 2+, from aqueous solutions. Chemically modified orange peel (MOP) showed a significantly higher metal uptake capacity compared to original orange peel (OP). Fourier Transform Infrared (FTIR) Spectra of peel showed that the carboxylic group peak shifted from 1637 to 1644 cm -1 after Pb (II) ions binding, indicated the involvement of carboxyl groups in Pb(II) ions binding. The metals uptake by MOP was rapid and the equilibrium time was 30 min at constant temperature and pH. Sorption kinetics followed a second-order model. The mechanism of metal sorption by MOP gave good fits for Freundlich and Langmuir models. Desorption of metals and regeneration of the biosorbent was attained simultaneously by acid elution. Even after four cycles of adsorption-elution, the adsorption capacity was regained completely and adsorption efficiency of metal was maintained at around 90%.

  19. Hydrogen peroxide in exhaled breath condensate: A clinical study

    Directory of Open Access Journals (Sweden)

    C Nagaraja


    Full Text Available Objectives: To study the ongoing inflammatory process of lung in healthy individuals with risk factors and comparing with that of a known diseased condition. To study the inflammatory response to treatment. Background: Morbidity and mortality of respiratory diseases are raising in trend due to increased smokers, urbanization and air pollution, the diagnosis of these conditions during early stage and management can improve patient′s lifestyle and morbidity. Materials and Methods: One hundred subjects were studied from July 2010 to September 2010; the level of hydrogen peroxide concentration in exhaled breath condensate was measured using Ecocheck. Results: Of the 100 subjects studied, 23 were healthy individuals with risk factors (smoking, exposure to air pollution, and urbanization; the values of hydrogen peroxide in smokers were 200-2220 nmol/l and in non-smokers 340-760 nmol/l. In people residing in rural areas values were 20-140 nmol/l in non-smokers and 180 nmol/l in smokers. In chronic obstructive pulmonary disease cases, during acute exacerbations values were 540-3040 nmol/l and 240-480 nmol/l following treatment. In acute exacerbations of bronchial asthma, values were 400-1140 nmol/l and 100-320 nmol/l following treatment. In cases of bronchiectasis, values were 300-340 nmol/l and 200-280 nmol/l following treatment. In diagnosed pneumonia cases values were 1060-11800 nmol/l and 540-700 nmol/l following treatment. In interstitial lung diseases, values ranged from 220-720 nmol/l and 210-510 nmol/l following treatment. Conclusion: Exhaled breath condensate provides a non-invasive means of sampling the lower respiratory tract. Collection of exhaled breath condensate might be useful to detect the oxidative destruction of the lung as well as early inflammation of the airways in a healthy individual with risk factors and comparing the inflammatory response to treatment.

  20. Study on Hydrogen Interaction with Graphene, Graphene Hydroxide, and Lithiated Graphene (United States)

    Adak, S.; Acatrinei, A. I.; Daemen, L. L.; Estes, B.; Hartl, M. H.; Larese, J. Z.


    Neutron vibrational spectroscopy, together with adsorption isotherm measurements, has been employed to investigate interaction of hydrogen with graphene, hydroxylated graphene, and lithium incorporated graphene. The adsorption studies of hydrogen on these materials indicate varying degrees of hydrogen storage capacity. Graphene is found to have significantly higher hydrogen uptake than graphite and graphite oxide. Neutron vibrational spectroscopy provides direct information concerning hydrogen dynamics including the occurrence of the rotational mode at 119 cm-1; slightly below the free rotor position observed for H2 rotation on graphite. We have also explored how the interaction of hydrogen changes when hydroxyl groups are attached onto the graphene surface and when lithium is incorporated into graphene. The outcome of these studies will also be discussed.

  1. [Desorption characteristics of phosphorus in tea tree rhizosphere soil]. (United States)

    Yang, Wei; Zhou, Wei-Jun; Bao, Chun-Hong; Miao, Xiao-Lin; Hu, Wen-Min


    In order to explore the phosphorus (P) release process and its supply mechanism in tea tree rhizosphere soil, an exogenous P adsorption and culture experiment was conducted to study the P desorption process and characters in the tea tree rhizosphere soils having been cultivated for different years and derived from different parent materials. The least squares method was used to fit the isotherms of P desorption kinetics. There was an obvious difference in the P desorption process between the rhizosphere soils and non-rhizosphere soils. The P desorption ability of the rhizosphere soils was significantly higher than that of the non-rhizosphere soils. As compared with non-rhizosphere soils, rhizosphere soils had higher available P content, P desorption rate, and beta value (desorbed P of per unit adsorbed P), with the average increment being 5.49 mg x kg(-1), 1.7%, and 24.4%, respectively. The P desorption ability of the rhizosphere soils derived from different parent materials was in the order of granite > quaternary red clay > slate. The average available P content and P desorption ability of the rhizosphere soils increased with increasing cultivation years.

  2. NMR study of hydrogen in cathodically charged Inconel 718

    Energy Technology Data Exchange (ETDEWEB)

    Raizman, A.; Barak, J.; Zamir, D. (Israel Atomic Energy Commission, Yavne. Soreq Nuclear Research Center); Eliezer, D. (Ben-Gurion Univ. of the Negev, Beersheba (Israel))


    An NMR signal of protons in cathodically charged Inconel 718 has been detected. T/sub 1/, T/sub 2/, line shift and line width have been measured. Conclusions about hydrogen behavior in Inconel have been drawn.

  3. Studies on membrane acid electrolysis for hydrogen production

    Energy Technology Data Exchange (ETDEWEB)

    Silva, Marco Antonio Oliveira da; Linardi, Marcelo; Saliba-Silva, Adonis Marcelo [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil). Centro de Celulas a Combustivel e Hidrogenio], Email:


    Hydrogen represents great opportunity to be a substitute for fossil fuels in the future. Water as a renewable source of hydrogen is of great interest, since it is abundant and can decompose, producing only pure H{sub 2} and O{sub 2}. This decomposition of water can be accomplished by processes such as electrolysis, thermal decomposition and thermochemical cycles. The electrolysis by membrane has been proposed as a viable process for hydrogen production using thermal and electrical energy derived from nuclear energy or any renewable source like solar energy. In this work, within the context of optimization of the electrolysis process, it is intended to develop a mathematical model that can simulate and assist in parameterization of the electrolysis performed by polymer membrane electrolytic cell. The experimental process to produce hydrogen via the cell membrane, aims to optimize the amount of gas produced using renewable energy with noncarbogenic causing no harm by producing gases deleterious to the environment. (author)

  4. Numerical Study on Hydrogen Flow Behavior in Two Compartments with Different Connecting Pipes

    Directory of Open Access Journals (Sweden)

    HanChen Liu


    Full Text Available Hydrogen accumulation in the containment compartments under severe accidents would result in high concentration, which could lead to hydrogen deflagration or detonation. Therefore, getting detailed hydrogen flow and distribution is a key issue to arrange hydrogen removal equipment in the containment compartments. In this study, hydrogen flow behavior in local compartments has been investigated in two horizontal compartments. The analysis model is built by 3-dimensional CFD code in Cartesian coordinates based on the connection structure of the Advanced Pressurized Water Reactor (PWR compartments. It consists of two cylindrical vessels, representing the Steam Generator compartment (SG and Core Makeup Tank compartment (CMT. With standard k-ε turbulence model, the effects of the connecting pipe size and location on hydrogen concentration distribution are investigated. Results show that increasing the diameter of connection pipe (IP which is located at 800 mm from 150 mm to 300 mm facilitates hydrogen flow between compartments. Decreasing the length of IP which is located at 800 mm from 1000 mm to 500 mm can also facilitate hydrogen flow between compartments. Lower IP is in favor of hydrogen mixing with air in non-source compartment. Higher IP is helpful for hydrogen flow to the non-source term compartment from source term compartment.

  5. Hydrogen atom addition to the surface of graphene nanoflakes: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Tachikawa, Hiroto, E-mail:


    Highlights: • The reaction pathway of the hydrogen addition to graphene surface was determined by the DFT method. • Binding energies of atomic hydrogen to graphene surface were determined. • Absorption spectrum of hydrogenated graphene was theoretically predicted. • Hyperfine coupling constant of hydrogenated graphene was theoretically predicted. - Abstract: Polycyclic aromatic hydrocarbons (PAHs) provide a 2-dimensional (2D) reaction surface in 3-dimensional (3D) interstellar space and have been utilized as a model of graphene surfaces. In the present study, the reaction of PAHs with atomic hydrogen was investigated by means of density functional theory (DFT) to systematically elucidate the binding nature of atomic hydrogen to graphene nanoflakes. PAHs with n = 4–37 were chosen, where n indicates the number of benzene rings. Activation energies of hydrogen addition to the graphene surface were calculated to be 5.2–7.0 kcal/mol at the CAM-B3LYP/6-311G(d,p) level, which is almost constant for all PAHs. The binding energies of hydrogen atom were slightly dependent on the size (n): 14.8–28.5 kcal/mol. The absorption spectra showed that a long tail is generated at the low-energy region after hydrogen addition to the graphene surface. The electronic states of hydrogenated graphenes were discussed on the basis of theoretical results.

  6. A review of experimental studies of hydrogen as a new therapeutic agent in emergency and critical care medicine. (United States)

    Shen, Meihua; Zhang, Hongying; Yu, Congjun; Wang, Fan; Sun, Xuejun


    Hydrogen is the most abundant chemical element in the Universe, but is seldom regarded as a therapeutic agent. Recent evidence has shown that hydrogen is a potent antioxidative, antiapoptotic and anti-inflammatory agent and so may have potential medical applications in cells, tissues and organs. There are several methods to administer hydrogen, such as inhalation of hydrogen gas, aerosol inhalation of a hydrogen-rich solution, drinking hydrogen dissolved in water, injecting hydrogen-rich saline (HRS) and taking a hydrogen bath. Drinking hydrogen solution (saline/pure water/other solutions saturated with hydrogen) may be more practical in daily life and more suitable for daily consumption. This review summarizes the findings of recent studies on the use of hydrogen in emergency and critical care medicine using different disease models.

  7. Theoretical studies of a hydrogen abstraction tool for nanotechnology


    Musgrave, Charles B.; Perry, Jason K.; Merkle, Ralph C.; Goddard, William A.


    In the design of a nanoscale, site-specific hydrogen abstraction tool, the authors suggest the use of an alkynyl radical tip. Using ab initio quantum-chemistry techniques including electron correlation they model the abstraction of hydrogen from dihydrogen, methane, acetylene, benzene and isobutane by the acetylene radical. By conservative estimates, the abstraction barrier is small (less than 7.7 kcal mol^-1) in all cases except for acetylene and zero in the case of isobutane. Thermal vibrat...

  8. Study on glass-forming ability and hydrogen storage properties of amorphous Mg{sub 60}Ni{sub 30}La{sub 10−x}Co{sub x} (x = 0, 4) alloys

    Energy Technology Data Exchange (ETDEWEB)

    Lv, Peng; Wang, Zhong-min, E-mail:; Zhang, Huai-gang; Balogun, Muhammad-Sadeeq; Ji, Zi-jun; Deng, Jian-qiu; Zhou, Huai-ying


    Mg{sub 60}Ni{sub 30}La{sub 10−x}Co{sub x} (x = 0, 4) amorphous alloys were prepared by rapid solidification, using a melt-spinning technique. X-ray diffraction and differential scanning calorimetry analysis were employed to measure their microstructure, thermal stability and glass-forming ability, and hydrogen storage properties were studied by means of PCTPro2000. Based on differential scanning calorimetry results, their glass-forming ability and thermal stability were investigated by Kissinger method, Lasocka curves and atomic cluster model, respectively. The results indicate that glass-forming ability, thermal properties and hydrogen storage properties in the Mg-rich corner of Mg–Ni–La–Co system alloys were enhanced by Co substitution for La. It can be found that the smaller activation energy (ΔΕ) and frequency factor (υ{sub 0}), the bigger value of B (glass transition point in Lasocka curves), and higher glass-forming ability of Mg–Ni–La–Co alloys would be followed. In addition, atomic structure parameter (λ), deduced from atomic cluster model is valuable in the design of Mg–Ni–La–Co system alloys with good glass-forming ability. With an increase of Co content from 0 to 4, the hydrogen desorption capacity within 4000 s rises from 2.25 to 2.85 wt.% at 573 K. - Highlights: • Amorphous Mg{sub 60}Ni{sub 30}La{sub 10−x}Co{sub x} (x = 0 and 4) alloys were produced by melt spinning. • The GFA and hydrogen storage properties were enhanced by Co substitution for La. • With an increase of Co content, the hydrogen desorption capacity rises at 573 K.

  9. In vitro detection of bacterial contamination in platelet concentrates by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry: a preliminary study. (United States)

    Chetouane, Yasmine; Dubourg, Gregory; Gallian, Pierre; Delerce, Jeremy; Levasseur, Anthony; Flaudrops, Christophe; Chabrière, Eric; Chiaroni, Jacques; Raoult, Didier; Camoin-Jau, Laurence


    Platelet concentrates are at risk of transfusion-related sepsis. The microbial detection methods currently available have reached their limits, as they do not completely prevent transfusion-related bacterial contamination.The aim of this study was to develop a new strategy to detect the risk of platelet transfusion-related bacterial contamination using matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS). In vitro, platelet concentrates were seeded with known concentrations of bacterial strains. Protein mass profiles were acquired by using a Microflex MALDI-TOF instrument. Dedicated 'Platelet' software was used as a spectrum subtraction tool to reveal specific peaks caused by the presence of pathogens in samples. The MALDI-TOF spectra of platelets were characterized and the reproducibility over time, regardless of the blood donor, was demonstrated with a positive predictive value of 100 %. In addition, the negative predictive value of the total number of specific peaks to predict contamination was 100 %. Detecting bacteria in platelet concentrates using the MALDI-TOF approach and analysing spectra with the Platelet software present the advantage of combining the precocity of results and sufficient sensitivity (10 c.f.u. ml-1). Further research will be conducted to compare this novel method with the current conventional method in order to validate our results, the objective being to reduce the risk of platelet transfusion-related bacterial contamination.

  10. Molecular Dynamics Study of Hydrogen in α-Zirconium

    Directory of Open Access Journals (Sweden)

    Ravi Kiran Siripurapu


    Full Text Available Molecular dynamics approach is used to simulate hydrogen (H diffusion in zirconium. Zirconium alloys are used in fuel channels of many nuclear reactors. Previously developed embedded atom method (EAM and modified embedded atom method (MEAM are tested and a good agreement with experimental data for lattice parameters, cohesive energy, and mechanical properties is obtained. Both EAM and MEAM are used to calculate hydrogen diffusion in zirconium. At higher temperatures and in the presence of hydrogen, MEAM calculation predicts an unstable zirconium structure and low diffusion coefficients. Mean square displacement (MSD of hydrogen in bulk zirconium is calculated at a temperature range of 500–1200 K with diffusion coefficient at 500 K equals 1.92 * 10−7 cm2/sec and at 1200 K has a value 1.47 * 10−4 cm2/sec. Activation energy of hydrogen diffusion calculated using Arrhenius plot was found to be 11.3 kcal/mol which is in agreement with published experimental results. Hydrogen diffusion is the highest along basal planes of hexagonal close packed zirconium.

  11. Improvement study for the dry-low-NOx hydrogen micromix combustion technology


    Haj Ayed, A.; Kusterer, K; Funke, H.H.-W.; J. Keinz; Striegan, C.; Bohn, D


    The dry-low-NOx (DLN) micromix combustion principle is developed for the low emission combustion of hydrogen in an industrial gas turbine APU GTCP 36-300. The further decrease of NOx emissions along a wider operation range with pure hydrogen supports the introduction of the micromix technology to industrial applications. Experimental and numerical studies show the successful advance of the DLN micromix combustion to extended DLN operation range. The impact of the hydrogen fuel properties on t...

  12. Cesium sorption and desorption on selected Los Alamos soils

    Energy Technology Data Exchange (ETDEWEB)

    Kung, K.S.; Chan, J.; Longmire, P.; Fowler, M.


    Laboratory experiments were conducted to evaluate the sorptivity of cesium onto Los Alamos soils under controlled experimental conditions. Four soil profiles were collected and each soil profile which is broken into layers according to previously identified soil horizons were studied. Batch sorption isotherms were studied to quantify the chemical reactivity of each soil horizon toward cesium ion. Radioactive cesium-137 was used as sorbent and gamma counting was used to quantify the amount of sorption. Desorption experiments were conducted after the sorption experiments. Batch desorption isotherms were studied to quantify the desorption of presorbed cesium from these Los Alamos soils. This study suggests cesium may sorb strongly and irreversibly on most Los Alamos soils. The amount of cesium sorption and desorption is possibly related to the clay content of the soil sample since subsurface sample has a higher clay content than that of surface sample.

  13. Nanodiamond for hydrogen storage: temperature-dependent hydrogenation and charge-induced dehydrogenation. (United States)

    Lai, Lin; Barnard, Amanda S


    Carbon-based hydrogen storage materials are one of hottest research topics in materials science. Although the majority of studies focus on highly porous loosely bound systems, these systems have various limitations including use at elevated temperature. Here we propose, based on computer simulations, that diamond nanoparticles may provide a new promising high temperature candidate with a moderate storage capacity, but good potential for recyclability. The hydrogenation of nanodiamonds is found to be easily achieved, in agreement with experiments, though we find the stability of hydrogenation is dependent on the morphology of nanodiamonds and surrounding environment. Hydrogenation is thermodynamically favourable even at high temperature in pure hydrogen, ammonia, and methane gas reservoirs, whereas water vapour can help to reduce the energy barrier for desorption. The greatest challenge in using this material is the breaking of the strong covalent C-H bonds, and we have identified that the spontaneous release of atomic hydrogen may be achieved through charging of hydrogenated nanodiamonds. If the degree of induced charge is properly controlled, the integrity of the host nanodiamond is maintained, which indicates that an efficient and recyclable approach for hydrogen release may be possible. This journal is © The Royal Society of Chemistry 2012

  14. Kinetic Monte Carlo study on the evolution of silicon surface roughness under hydrogen thermal treatment

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Gang; Wang, Yu; Wang, Junzhuan; Pan, Lijia; Yu, Linwei; Zheng, Youdou; Shi, Yi, E-mail:


    Highlights: • The KMC method is adopted to investigate the relationships between surface evolution and hydrogen thermal treatment conditions. • The reduction in surface roughness is divided into two stages at relatively low temperatures, both exhibiting exponential dependence on the time. • The optimized surface structure can be obtained by precisely adjusting thermal treatment temperatures and hydrogen pressures. - Abstract: The evolution of a two-dimensional silicon surface under hydrogen thermal treatment is studied by kinetic Monte Carlo simulations, focusing on the dependence of the migration behaviors of surface atoms on both the temperature and hydrogen pressure. We adopt different activation energies to analyze the influence of hydrogen pressure on the evolution of surface morphology at high temperatures. The reduction in surface roughness is divided into two stages, both exhibiting exponential dependence on the equilibrium time. Our results indicate that a high hydrogen pressure is conducive to obtaining optimized surfaces, as a strategy in the applications of three-dimensional devices.


    Directory of Open Access Journals (Sweden)

    Marius BIBU


    Full Text Available The paper aims to study the main aspects related to using Hydrogen as fuel in thermal engines, the advantages and disadvantages of using it as fuel and the technical posibilities of adjusting it, Hydrogen used as supplement at the main fuel and Hydrogen used as working fluid. As a perspective, it can be considered using Hydrogen as thermical agent in a closed energetic flux with thermo- chemical compression of Hydrogen in a hybrid heat changer, based on the heat of burning products of thermical engines. The experiments made showed that using such a way of using the heat of burning products of turbo engines can assure the increase of power and efficiency of the whole instalation with 20 %, which make us consider Hydrogen as a viable and advantageous alternative of fuel to be used in turbo engines and other engines.

  16. Hydrogen diffusion in tungsten: A molecular dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yi-Nan [School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191 (China); Wu, Tiefeng [Shanghai Aircraft Design and Research Institute, Shanghai 201210 (China); Yu, Yi [School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191 (China); Li, Xiao-Chun [Institute of Plasma Physics, Chinese Academy of Sciences, Hefei, Anhui 230031 (China); Shu, Xiaolin, E-mail: [School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191 (China); Lu, Guang-Hong, E-mail: [School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191 (China)


    The diffusion behavior of hydrogen (H) in tungsten (W) has been studied by molecular dynamics simulations. The diffusivities from 200 K to 3000 K are calculated and the diffusion equation is fitted to D = 5.13 × 10{sup −8}exp(−0.21 eV/kT) m{sup 2}/s. The diffusion equations in different temperature ranges of 200–500 K, 500–2400 K and 2400–3000 K are also given separately and the results imply different H diffusion modes in different temperature ranges, which is proved by analyzing equilibrium H positions at low and high temperatures. The H atom jumps between different tetrahedral interstitial sites (TISs) at lower temperatures, but the transition to octahedral interstitial sites (OISs) is also observed at high temperatures. Moreover, with a vacancy present in the W system, vacancy trapping of H is observed, and it is shown that the vacancy trapping reduces with the increasing temperature. The H binding energy to monovacancy is obtained using three different methods including NEB and fitting both H diffusivity and time for H to detrap from the vacancy, which provides more information of the H behaviors with the existence of defects.

  17. Neutron Crystallography for the Study of Hydrogen Bonds in Macromolecules

    Directory of Open Access Journals (Sweden)

    Esko Oksanen


    Full Text Available Abstract: The hydrogen bond (H bond is one of the most important interactions that form the foundation of secondary and tertiary protein structure. Beyond holding protein structures together, H bonds are also intimately involved in solvent coordination, ligand binding, and enzyme catalysis. The H bond by definition involves the light atom, H, and it is very difficult to study directly, especially with X-ray crystallographic techniques, due to the poor scattering power of H atoms. Neutron protein crystallography provides a powerful, complementary tool that can give unambiguous information to structural biologists on solvent organization and coordination, the electrostatics of ligand binding, the protonation states of amino acid side chains and catalytic water species. The method is complementary to X-ray crystallography and the dynamic data obtainable with NMR spectroscopy. Also, as it gives explicit H atom positions, it can be very valuable to computational chemistry where exact knowledge of protonation and solvent orientation can make a large difference in modeling. This article gives general information about neutron crystallography and shows specific examples of how the method has contributed to structural biology, structure-based drug design; and the understanding of fundamental questions of reaction mechanisms.

  18. Kinetic aspect of the promoting action of rhenium in hydrogenation of benzene on alumina-platinum catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Zharkov, B.B.; Grishchenko, A.V.; Evgrashin, V.M.; Klyuchnikova, Z.S.; Polyakov, A.A.; Rubinov, A.Z.; Fedorov, V.S.


    Rhenium is one of the most effective promoters used for the modification of industrial reforming catalysts and has been found to raise the hydrogenating activity of platinum/aluminium dioxide catalysts considerably in the conversion of benzene to cyclohexane. The purpose of this paper is to study this effect from the kinetic standpoint. Test procedures are described. The contribution of rhenium to the reaction kinetics was measured by the desorption rate of hydrogen from the catalysts.

  19. Study of the desorption of ethylene oxide fixed on various materials during sterilization by a new procedure (United States)

    Lacomme, M.; Chaigneau, M.; Lemoan, G.


    A continuous sterilization process using ethylene oxide was studied in comparison with a classical method in order to evaluate gas retention as a function of time and temperature on polyethylene, PVC, and rubber materials.

  20. Sorption/desorption reversibility of polycyclic aromatic hydrocarbons (PAHs) in soils and carbonaceous materials

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Guohui


    Understanding sorption/desorption is an important prerequisite for the prediction of fate and transport of pollutants in the environment. During the last two decades, numerous studies have reported hysteresis phenomenon for the interaction of hydrophobic organic contaminants (HOCs) with natural organic matter (NOM). It manifests as nonsingular sorption/desorption isotherms or different rates for sorption and desorption, where during desorption a higher affinity of a compound on a given sorbent and a longer time scale for release than for sorption is observed. Other studies showed that some of the reported sorption/desorption hysteresis phenomena are due to experimental artifacts, mainly resulting from non-attainment of sorption equilibrium before desorption experiments, which result in 'pseudo-hysteresis'. Except for the hypothesis of sorbent reconfiguration, clear experimental evidence for the physical or chemical mechanisms proposed to lead to hysteresis is still lacking. In this study, sorption/desorption equilibrium and kinetics of phenanthrene sorption/desorption from two soils and three carbonaceous samples were investigated using both batch and column techniques. The main objective of this work was to monitor hysteresis phenomenon by carefully recovering the solute mass in the system and to compare sorption/desorption equilibria and kinetics thermodynamically. Nonsingular isotherms and higher desorption enthalpies as well as increased activation energies with proceeding desorption are expected if significant hysteresis exists. Sorption-desorption cycles were carried out to compare equilibrium isotherms and associated sorption/desorption enthalpies (AeH, isosteric heats). Instead of the traditional decant-and-refill batch method, the experiments were conducted using a newly designed batch protocol, which enables the determination of sorption/desorption isotherms at different temperatures using a closed batch system. This method additionally allows

  1. Materials study supporting thermochemical hydrogen cycle sulfuric acid decomposer design (United States)

    Peck, Michael S.

    Increasing global climate change has been driven by greenhouse gases emissions originating from the combustion of fossil fuels. Clean burning hydrogen has the potential to replace much of the fossil fuels used today reducing the amount of greenhouse gases released into the atmosphere. The sulfur iodine and hybrid sulfur thermochemical cycles coupled with high temperature heat from advanced nuclear reactors have shown promise for economical large-scale hydrogen fuel stock production. Both of these cycles employ a step to decompose sulfuric acid to sulfur dioxide. This decomposition step occurs at high temperatures in the range of 825°C to 926°C dependent on the catalysis used. Successful commercial implementation of these technologies is dependent upon the development of suitable materials for use in the highly corrosive environments created by the decomposition products. Boron treated diamond film was a potential candidate for use in decomposer process equipment based on earlier studies concluding good oxidation resistance at elevated temperatures. However, little information was available relating the interactions of diamond and diamond films with sulfuric acid at temperatures greater than 350°C. A laboratory scale sulfuric acid decomposer simulator was constructed at the Nuclear Science and Engineering Institute at the University of Missouri-Columbia. The simulator was capable of producing the temperatures and corrosive environments that process equipment would be exposed to for industrialization of the sulfur iodide or hybrid sulfur thermochemical cycles. A series of boron treated synthetic diamonds were tested in the simulator to determine corrosion resistances and suitability for use in thermochemical process equipment. These studies were performed at twenty four hour durations at temperatures between 600°C to 926°C. Other materials, including natural diamond, synthetic diamond treated with titanium, silicon carbide, quartz, aluminum nitride, and Inconel

  2. An experimental study of high-hydrogen welding processes

    Directory of Open Access Journals (Sweden)

    Fydrych, Dariusz


    Full Text Available This paper presents investigation results of determination of the diffusible hydrogen content in deposited metal obtained by means of two most often used methods-the glycerin method and the mercury method. Relation has been defined between results of those methods in the area characteristic of low-hydrogen as well as high-hydrogen welding processes. Relations available in the literature do not include the diffusible hydrogen content in deposited metal greater than 35 ml/100 g. Extending the scope of analysis of the diffusible hydrogen quantity to an 80 ml/100 g level considerably simplifies carrying out the steel weldability assessment with the use of high-hydrogen processes and with welding in water environment.Este trabajo presenta los resultados de una investigación sobre la determinación del contenido de hidrógeno difusible en el material aportado mediante dos métodos: el de la glicerina (el más utilizado y el del mercurio. El contenido de dicho hidrógeno se ha definido a partir de los resultados de esos métodos en una zona con bajo contenido en hidrógeno, así como procesos de soldadura con alto contenido en hidrógeno. No hay datos disponibles en la literatura para contenidos de hidrógeno difusible en metal depositado mayores de 35 ml/100 g. Ampliando el análisis de la cantidad de dicho hidrógeno hasta los 80 ml/100 g, se simplifica considerablemente la realización de ensayos de soldabilidad del acero en procesos de alto contenido en hidrógeno así como en la soldadura en medio acuoso.

  3. DFT study of planar boron sheets: a new template for hydrogen storage

    NARCIS (Netherlands)

    Er, S.; de Wijs, Gilles A.; Brocks, G.


    We study the hydrogen storage properties of planar boron sheets and compare them to those of graphene. The binding of molecular hydrogen to the boron sheet (0.05 eV) is stronger than that to graphene. We find that dispersion of alkali metal (AM = Li, Na, and K) atoms onto the boron sheet markedly

  4. Optimization, equilibrium, kinetic, thermodynamic and desorption studies on the sorption of Cu(II) from an aqueous solution using marine green algae: Halimeda gracilis. (United States)

    Jayakumar, R; Rajasimman, M; Karthikeyan, C


    The aptitude of marine green algae Helimeda gracilis for sorption of Cu(II) ions from an aqueous solution was studied in batch experiments. The effect of relevant parameters such as function of pH, sorbent dosage, agitation speed and contact time was evaluated by using Response surface methodology (RSM). A maximum percentage removal of Cu (II) by Halimeda gracilis occurs at pH-4.49, sorbent dosage-1.98g/L, agitation speed-119.43rpm and contact time-60.21min. Further, the sorbent was characterized by using Fourier Transform Infrared Spectroscopy (FTIR) and Scanning electron microscope (SEM) analysis. Experimental data were analyzed in terms of pseudo-first order, pseudo-second order, intraparticle diffusion, power function and elovich kinetic models. The results showed that the sorption process of Cu(II) ions followed well pseudo-second order kinetics. The sorption data of Cu(II) ions at 308.15K are fitted to Langmuir, Freundlich, Dubinin-Radushkevich (D-R), Temkin, Sips and Toth isotherms. Sorption of Cu(II) onto marine green algae Helimeda gracilis followed the Langmuir and Toth isotherm models (R(2)=0.998 and R(2)=0.999) with the maximum sorption capacity of 38.46 and 38.07mg/g. The calculated thermodynamic parameters such as ΔG°, ΔH° and ΔS° showed that the sorption of Cu(II) ions onto Helimeda gracilis biomass was feasible, spontaneous and endothermic. Desorption study shows that the sorbent could be regenerated using 0.2M HCl solution, with up to 89% recovery. Copyright © 2015 Elsevier Inc. All rights reserved.

  5. Effect of Titanium Doping of Al(111) Surfaces on Alane Formation Mobility, and Desorption

    Energy Technology Data Exchange (ETDEWEB)

    Chopra I. S.; Graetz J.; Chaudhuri, S.; Veyan, J.-F.; Chabal, Y. J.


    Alanes are critical intermediates in hydrogen storage reactions for mass transport during the formation of complex metal hydrides. Titanium has been shown to promote hydrogen desorption and hydrogenation, but its role as a catalyst is not clear. Combining surface infrared (IR) spectroscopy and density functional theory (DFT), the role of Ti is explored during the interaction of atomic hydrogen with Ti-doped Al(111) surfaces. Titanium is found to reduce the formation of large alanes, due to a decrease of hydrogen mobility and to trapping of small alanes on Ti sites, thus hindering oligomerization. For high doping levels ({approx}0.27 ML Ti) on Al(111), only chemisorbed AlH{sub 3} is observed on Ti sites, with no evidence for large alanes. Titanium also dramatically lowers the desorption temperature of large alanes from 290 to 190 K, due to a more restricted translational motion of these alanes.

  6. Desorption of bottle-brush polyelectrolytes from silica by addition of linear polyelectrolytes studied by QCM-D and reflectometry. (United States)

    Naderi, Ali; Olanya, Geoffrey; Makuska, Ricardas; Claesson, Per M


    The possibility of exchanging adsorbed layers of PEO(45)MEMA:METAC-X brush polyelectrolytes (with two different charge densities, 10 and 75 mol%, denoted by X), with poly(MAPTAC), a highly charged linear polyelectrolyte, was investigated by quartz crystal microbalance with dissipation and reflectometry. The studies were conducted on a silica substrate at pH 10, conditions under which only electrostatic interactions are effective in the adsorption process. Based on the results, it was concluded that PEO(45)MEMA:METAC-10 forms an inhomogeneous layer at the interface through which poly(MAPTAC) chains can easily diffuse to reach the surface. On the other hand, the PEO(45)MEMA:METAC-75 layer was not affected when exposed to a poly(MAPTAC) solution. We argue that the observed effect for PEO(45)MEMA:METAC-75 is due to the formation of a homogeneous protective brush layer, in combination with the small difference in surface affinity between the bottle-brush polyelectrolyte and poly(MAPTAC), together with the difficulty of displacing highly charged polyelectrolyte chains once they are adsorbed on the oppositely charged surface. We also use the combination of QCM-D and reflectometry data to calculate the water content and layer thickness of the adsorbed layers.

  7. Theoretical study of intramolecular hydrogen bonding in the halo ...

    Indian Academy of Sciences (India)

    Intramolecular hydrogen bonding (IHB) of 1-amino-3-imino-prop-1-ene (AIP), as the simplest resonance-assisted ... correlations between IHB energies based on Espinosa's equation and −G(r)/V(r) values, total electronic den- sity, Laplacian of total ... bonyl oxygen atom.15–17 Finally, electron-withdrawing groups that are ...

  8. Fermentative hydrogen production from pretreated biomass: A comparative study

    NARCIS (Netherlands)

    Panagiotopoulos, I.A.; Bakker, R.R.; Budde, M.A.W.; Vrije, de G.J.; Claassen, P.A.M.; Koukios, E.G.


    The aim of this work was to evaluate the potential of employing biomass resources from different origin as feedstocks for fermentative hydrogen production. Mild-acid pretreated and hydrolysed barley straw (BS) and corn stalk (CS), hydrolysed barley grains (BG) and corn grains (CG), and sugar beet

  9. Hydrogen storage materials : a first-principles study

    NARCIS (Netherlands)

    Er, S.


    A sustainable provision of energy is one of the greatest challenges to mankind. Energy generated from sustainable sources has to be transported and stored in an efficient and ecologically friendly way. Hydrogen is an important energy carrier in current sustainable energy scenarios. Such scenarios

  10. A density functional study on the adsorption of hydrogen molecule ...

    Indian Academy of Sciences (India)

    Abstract. An all-electron scalar relativistic calculation on the adsorption of hydrogen molecule onto small copper clusters has been performed by using density functional theory with the generalized gradient approxi- mation (GGA) at PW91 level. Our results reveal that after adsorption of H2 molecule, the Cu–Cu interaction.

  11. A density functional study on the adsorption of hydrogen molecule ...

    Indian Academy of Sciences (India)

    An all-electron scalar relativistic calculation on the adsorption of hydrogen molecule onto small copper clusters has been performed by using density functional theory with the generalized gradient approximation (GGA) at PW91 level. Our results reveal that after adsorption of H2 molecule, the Cu-Cu interaction is ...

  12. Kinetics of thermal desorption of asymmetric dimethylhydrazine and products of its partial oxidation from soil by purging producer gas

    Energy Technology Data Exchange (ETDEWEB)

    Zaitseva, T.B.; Laskin, B.M.; Pimkin, V.G.; Artamonov, D.G.; Luk`yanov, S.N. [Russian Scientific Center Applied Chemistry, St. Petersburg (Russian Federation)


    A study has been made of desorption of asymmetric dimethylhydrazine and nitrosodimethyl-amine from various types of soil by purging producer gas. The feasibility of the desorptive removal of these toxic compounds from soils has been demonstrated experimentally.

  13. Study on substrate metabolism process of saline waste sludge and its biological hydrogen production potential. (United States)

    Zhang, Zengshuai; Guo, Liang; Li, Qianqian; Zhao, Yangguo; Gao, Mengchun; She, Zonglian


    With the increasing of high saline waste sludge production, the treatment and utilization of saline waste sludge attracted more and more attention. In this study, the biological hydrogen production from saline waste sludge after heating pretreatment was studied. The substrate metabolism process at different salinity condition was analyzed by the changes of soluble chemical oxygen demand (SCOD), carbohydrate and protein in extracellular polymeric substances (EPS), and dissolved organic matters (DOM). The excitation-emission matrix (EEM) with fluorescence regional integration (FRI) was also used to investigate the effect of salinity on EPS and DOM composition during hydrogen fermentation. The highest hydrogen yield of 23.6 mL H 2 /g VSS and hydrogen content of 77.6% were obtained at 0.0% salinity condition. The salinity could influence the hydrogen production and substrate metabolism of waste sludge.

  14. Case Studies of integrated hydrogen systems. International Energy Agency Hydrogen Implementing Agreement, Final report for Subtask A of task 11 - Integrated Systems

    Energy Technology Data Exchange (ETDEWEB)

    Schucan, T. [Paul Scherrer Inst., Villigen PSI (Switzerland)


    Within the framework of the International Energy Agency Hydrogen Implementing Agreement, Task 11 was undertaken to develop tools to assist in the design and evaluation of existing and potential hydrogen demonstration projects. Emphasis was placed on integrated systems, from input energy to hydrogen end use. Included in the PDF document are the Executive Summary of the final report and the various case studies. The activities of task 11 were focused on near- and mid-term applications, with consideration for the transition from fossil-based systems to sustainable hydrogen energy systems. The participating countries were Canada, Italy, Japan, the Netherlands, Spain, Switzerland and the United States. In order for hydrogen to become a competitive energy carrier, experience and operating data need to be generated and collected through demonstration projects. A framework of scientific principles, technical expertise, and analytical evaluation and assessment needed to be developed to aid in the design and optimization of hydrogen demonstration projects to promote implementation. The task participants undertook research within the framework of three highly coordinated subtasks that focused on the collection and critical evaluation of data from existing demonstration projects around the world, the development and testing of computer models of hydrogen components and integrated systems, and the evaluation and comparison of hydrogen systems. While the Executive Summary reflects work on all three subtasks, this collection of chapters refers only to the work performed under Subtask A. Ten projects were analyzed and evaluated in detail as part of Subtask A, Case Studies. The projects and the project partners were: Solar Hydrogen Demonstration Project, Solar-Wasserstoff-Bayern, Bayernwerk, BMW, Linde, Siemens (Germany); Solar Hydrogen Plant on Residential House, M. Friedli (Switzerland); A.T. Stuart Renewable Energy Test Site; Stuart Energy Systems (Canada); PHOEBUS Juelich

  15. A Study on the VHCF Fatigue Behaviors of Hydrogen Attacked Inconel 718 Alloy

    Energy Technology Data Exchange (ETDEWEB)

    Suh, Chang-Min [Kyungpook National Univ., DMI Senior Fellow, Daegu (Korea, Republic of); Nahm, Seung-Hoon [Korea Research Institute of Standards and Science, Daejeon (Korea, Republic of); Kim, Jun-Hyong; Pyun, Young-Sik [Sun Moon Univ., Chunan (Korea, Republic of)


    This study is to investigate the influence of hydrogen attack and UNSM on fatigue behaviors of the Inconel 718 alloy. The decrease of the fatigue life between the untreated and the hydrogen attacked material is 10-20%. The fatigue lives of hydrogen attacked specimen decreased without a fatigue limit, similar to those of nonferrous materials. Due to hydrogen embrittlement, about 80% of the surface cracks were smaller than the average grain size of 13 μm. Many small surface cracks caused by the embrittling effect of hydrogen attack were initiated at the grain boundaries and surface scratches. Cracks were irregularly distributed, grew, and then coalesced through tearing, leading to a reduction of fatigue life. Results revealed that the fatigue lives of UNSM-treated specimens were longer than those of the untreated specimens.

  16. Dynamics of urokinase receptor interaction with Peptide antagonists studied by amide hydrogen exchange and mass spectrometry

    DEFF Research Database (Denmark)

    Jørgensen, Thomas J D; Gårdsvoll, Henrik; Danø, Keld


    on the peptide ligand. This yields bimodal isotope patterns from which dissociation rate constants can be determined. In addition, the distinct bimodal isotope distributions also allow investigation of the exchange kinetics of receptor-bound peptides providing information about the local structural motions......Using amide hydrogen exchange combined with electrospray ionization mass spectrometry, we have in this study determined the number of amide hydrogens on several peptides that become solvent-inaccessible as a result of their high-affinity interaction with the urokinase-type plasminogen activator...... hydrogens in the receptor complex. Interestingly, a naturally occurring O-linked fucose on Thr(18) confers protection of two additional amide hydrogens in GFD when it forms a complex with uPAR. Dissociation of the uPAR-peptide complexes is accompanied by a correlated exchange of nearly all amide hydrogens...

  17. The effect of additives on the reactivity of palladium surfaces for the chemisorption and hydrogenation of carbon monoxide: A surface science and catalytic study. [LaMO/sub 3/(M = Cr, Mn, Fe, Co, Rh)

    Energy Technology Data Exchange (ETDEWEB)

    Rucker, T.G.


    This research studied the role of surface additives on the catalytic activity and chemisorptive properties of Pd single crystals and foils. Effects of Na, K, Si, P, S, and Cl on the bonding of CO and H and on the cyclotrimerization of acetylene on the (111), (100) and (110) faces of Pd were investigated in addition to role of TiO/sub 2/ and SiO/sub 2/ overlayers deposited on Pd foils in the CO hydrogenation reaction. On Pd, only in the presence of oxide overlayers, are methane or methanol formed from CO and H/sub 2/. The maximum rate of methane formation is attained on Pd foil where 30% of the surface is covered with titania. Methanol formation can be achieved only if the TiO/sub x//Pd surface is pretreated in 50 psi of oxygen at 550/sup 0/C prior to the reaction. The additives (Na, K, Si, P, S, Cl) affect the bonding of CO and hydrogen and the cyclotrimerization of acetylene to benzene by structural and electronic interactions. In general, the electron donating additives increase the desorption temperature of CO and increase the rate of acetylene cyclotrimerization and the electron withdrawing additives decrease the desorption temperature of CO and decrease the rate of benzene formation from acetylene.

  18. The study of microplasticity mechanism in Ti-50 wt.%Nb alloy with high hydrogen content

    Energy Technology Data Exchange (ETDEWEB)

    Golovin, I.S. [Aviation Technol. Univ., Moscow (Russian Federation); Kollerov, M.U. [Aviation Technol. Univ., Moscow (Russian Federation); Schinaeva, E.V. [Aviation Technol. Univ., Moscow (Russian Federation)


    The upper yield point ({approx} 700 MPa) appears at the compression test curves ({epsilon}=0.024 sec{sup -1}) of b.c.c. Nb-50 wt.%Ti due to the increase of hydrogen content from 0 to 0.2 wt.% and more and leads to the non monotonous increase in compressive lower yield stress from 400 to 550 MPa. Taking into account close connection between macro- and microplasticity of metallic materials the low frequency ({approx} 2 Hz) amplitude dependent internal friction (ADIF) spectrum ({gamma} = 1. 60.10{sup -5}) in hydrogenized Nb-50 wt.% Ti and Nb samples are studied. The ADIF investigation of the closed hysteresis loop ``loading-unloading`` shows the dependence of its width from the hydrogen content which evidences the fact of dislocation unpinning from hydrogen atmospheres in the 1/2 cycle of loading. The study of ADIF spectrum for samples with different hydrogen content before and after torsion deformation ({gamma} {approx} 2%) shows the sharp increase of IF level at {gamma} = 1. 10.10{sup -5} after {approx}1 hour of natural ageing. At that time the ADIF curves change its shape from {Gamma}-shape to U-shape. The amplitude range of the IF increase depends on the hydrogen content. It is the interaction of hydrogen atoms with dislocations that caused the above mentioned effect which has not been observed in hydrogen free samples. The time estimation for the formation of thermodynamically stable hydrogen atmospheres on dislocations shows that hydrogen atmospheres could not follow the dislocation during compressive tests and that leads to the upper yield point appearance. (orig.).

  19. Material Demand Studies: Materials Sorption of Vaporized Hydrogen Peroxide (United States)


    agreement with the peroxide concentration from the iodometric titration was typically in error by approximately 15% due to the slight variation in...Verification of both sensors was conducted during each run. using the average value from three iodometric titrations on the VHP stream entering and exiting...The hydrogen peroxide sensor performance verification, using the wet- chemical titration method, showed that both the inlet and outlet sensors were

  20. Pulsed Electrodeposited Nickel – Cerium for Hydrogen Production Studies


    Sivaranjani, T; Revathy, T A; Dhanapal, K; Narayanan, V; A. Stephen


    International audience; The approach of alloying different elements results in new alloy phase with exclusive properties that could be a potential candidate in various applications. In the present work an attempt has been made to electrodeposit Nickel-Cerium (NiCe) alloy. Nickel is an intriguing metal with much availability in earth's crust. The catalytic power of Nickel based alloys towards hydrogen evolution reaction has been already reported for Nickel-Metal alloys, NiO/Ni and Nickel-Rare ...

  1. Quantum Mechanical Studies of Charge Assisted Hydrogen and Halogen Bonds


    Nepal, Binod


    This dissertation is mainly focused on charge assisted noncovalent interactions specially hydrogen and halogen bonds. Generally, noncovalent interactions are only weak forces of interaction but an introduction of suitable charge on binding units increases the strength of the noncovalent bonds by a several orders of magnitude. These charge assisted noncovalent interactions have wide ranges of applications from crystal engineering to drug design. Not only that, nature accomplishes a number of i...

  2. a Study of Using Hydrogen Gas for Steam Boiler in CHOLOR- Alkali Manufacturing (United States)

    Peantong, Sasitorn; Tangjitsitcharoen, Somkiat


    Main products of manufacturing of Cholor - Alkali, which commonly known as industrial chemical, are chlorine gas (Cl2), Sodium Hydroxide (NaOH) and hydrogen gas (H2). Chorine gas and sodium hydroxide are two main products for commercial profit; where hydrogen gas is by product. Most industries release hydrogen gas to atmosphere as it is non-profitable and less commercial scale. This study aims to make the most use of hydrogen as a substitute energy of natural gas for steam boiler to save energy cost. The second target of this study is to reduce level of CO2 release to air as a consequence of boiler combustion. This study suggests to install boiler that bases on hydrogen as main power with a high turndown ratio of at least 1:6. However, this case study uses boiler with two mode such as natural gas (NG) mode and mixed mode as they need to be flexible for production. Never the less, the best boiler selection is to use single mode energy of hydrogen. The most concerned issue about hydrogen gas is explosion during combustion stage. Stabilization measures at emergency stop is introduced to control H2 pressure to protect the explosion. This study varies ratio of natural gas to hydrogen gas to find the optimal level of two energy sources for boiler and measure total consumption through costing model; where CO2 level is measured at the boiler stack. The result of this study shows that hydrogen gas can be a substitute energy with natural gas and can reduce cost. Natural gas cost saving is 248,846 baht per month and reduce level of NOx is 80 ppm 7% O2 and 2 % of CO2 release to air as a consequence of boiler combustion.

  3. A Study about Regioisomeric Hydroquinones with Multiple Intramolecular Hydrogen Bonding

    Directory of Open Access Journals (Sweden)

    Maximiliano Martínez-Cifuentes


    Full Text Available A theoretical exploration about hydrogen bonding in a series of synthetic regioisomeric antitumor tricyclic hydroquinones is presented. The stabilization energy for the intramolecular hydrogen bond (IHB formation in four structurally different situations were evaluated: (a IHB between the proton of a phenolic hydroxyl group and an ortho-carbonyl group (forming a six-membered ring; (b between the oxygen atom of a phenolic hydroxyl group and the proton of an hydroxyalkyl group (seven membered ring; (c between the proton of a phenolic hydroxyl group with the oxygen atom of the hydroxyl group of a hydroxyalkyl moiety (seven-membered ring; and (d between the proton of a phenolic hydroxyl group and an oxygen atom directly bonded to the aromatic ring in ortho position (five-membered ring. A conformational analysis for the rotation around the hydroxyalkyl substituent is also performed. It is observed that there is a correspondence between the conformational energies and the IHB. The strongest intramolecular hydrogen bonds are those involving a phenolic proton and a carbonyl oxygen atom, forming a six-membered ring, and the weakest are those involving a phenolic proton with the oxygen atom of the chromenone, forming five-membered rings. Additionally, the synthesis and structural assignment of two pairs of regioisomeric hydroquinones, by 2D-NMR experiments, are reported. These results can be useful in the design of biologically-active molecules.

  4. Study of the interaction of some unsaturated hydrocarbons, simple ethers, and alcohols with sputtered iron surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Losev, V.V.; Chechel, O.V.; Kumpanenko, I.V.; Entelis, S.G.


    The method of temperature-programmed reduction has been used to study the interaction of hydrogen, ethylene, acetylene, benzene, water ethanol, ethyl ether, and ethylene oxide with sputtered iron surfaces. For the majority of compounds studied, the sole product of thermal desorption is hydrogen. The stability of the surface compounds formed was evaluated.

  5. A novel tubular hydrogen-bond pattern in a new diazaphosphole oxide: a combination of X-ray crystallography and theoretical study of hydrogen bonds. (United States)

    Sabbaghi, Fahimeh; Pourayoubi, Mehrdad; Farhadipour, Abolghasem; Ghorbanian, Nazila; Andreev, Pavel V


    In the structure of 2-(4-chloroanilino)-1,3,2λ 4 -diazaphosphol-2-one, C 12 H 11 ClN 3 OP, each molecule is connected with four neighbouring molecules through (N-H) 2 ...O hydrogen bonds. These hydrogen bonds form a tubular arrangement along the [001] direction built from R 3 3 (12) and R 4 3 (14) hydrogen-bond ring motifs, combined with a C(4) chain motif. The hole constructed in the tubular architecture includes a 12-atom arrangement (three P, three N, three O and three H atoms) belonging to three adjacent molecules hydrogen bonded to each other. One of the N-H groups of the diazaphosphole ring, not co-operating in classical hydrogen bonding, takes part in an N-H...π interaction. This interaction occurs within the tubular array and does not change the dimension of the hydrogen-bond pattern. The energies of the N-H...O and N-H...π hydrogen bonds were studied by NBO (natural bond orbital) analysis, using the experimental hydrogen-bonded cluster of molecules as the input file for the chemical calculations. In the 1 H NMR experiment, the nitrogen-bound proton of the diazaphosphole ring has a high value of 17.2 Hz for the 2 J H-P coupling constant.

  6. A DFT study and micro-kinetic analysis of acetylene selective hydrogenation on Pd-doped Cu(111) surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Ling-Ling [Department of Chemistry, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education) and Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Nankai University, Tianjin 300071 (China); Lv, Cun-Qin, E-mail: [College of Chemistry and Environmental Engineering, Shanxi Datong University, Datong 037009, Shanxi Province (China); Wang, Gui-Chang, E-mail: [Department of Chemistry, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education) and Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Nankai University, Tianjin 300071 (China)


    Semi-hydrogenation of acetylene in a hydrogen-rich stream is an industrially important process. Inspired by the recent experiments that Cu(111) surface doped by a small number of Pd atoms can exhibit excellent catalytic performance toward the dissociation of H{sub 2} molecule as well as the high selective hydrogenation of acetylene as compared with pure Cu and Pd metal alone at low-temperature, here we performed systematic first-principles calculations to investigate the corresponding reaction mechanism related to the acetylene hydrogenation processes on single atom alloys (SAAs) and monolayer Pd/Cu(111) (i.e.,1.00 ML Pd/Cu(111)) model catalysts in detail, and to explore the possible factors controlling the high selectivity on SAAs. Our results clearly demonstrate that the SAA catalyst has higher selectivity for the ethylene formation than that of 1.00 ML Pd/Cu(111), and lower activity for the acetylene conversion compared with that of 1.00 ML Pd/Cu(111). The relatively high selectivity on SAA is mainly due to the facile desorption of ethylene and moderate activity in the dissociation of molecular H{sub 2}. The main factor which lowers the selectivity towards the ethylene formation on 1.00 ML Pd/Cu(111) is that this system has a higher capacity to promote the breaking of C−H/C−C bonds, which leads to the formation of carbonaceous deposits and polymers such as benzene, and thus reduces the selectivity for the ethylene formation. Meanwhile, it was found that the desorption energy of ethylene on these two surfaces was smaller than the energy barrier of further hydrogenation, which results in the absence of ethane on these two systems. Micro-kinetic model analysis provides a further valuable insight into the evidence for the key factors controlling the catalytic activity and selectivity towards the selective hydrogenation of acetylene. Our findings may help people to design a highly selective hydrogenation catalyst by controlling the balance between the H{sub 2

  7. A DFT study and micro-kinetic analysis of acetylene selective hydrogenation on Pd-doped Cu(111) surfaces (United States)

    Ma, Ling-Ling; Lv, Cun-Qin; Wang, Gui-Chang


    Semi-hydrogenation of acetylene in a hydrogen-rich stream is an industrially important process. Inspired by the recent experiments that Cu(111) surface doped by a small number of Pd atoms can exhibit excellent catalytic performance toward the dissociation of H2 molecule as well as the high selective hydrogenation of acetylene as compared with pure Cu and Pd metal alone at low-temperature, here we performed systematic first-principles calculations to investigate the corresponding reaction mechanism related to the acetylene hydrogenation processes on single atom alloys (SAAs) and monolayer Pd/Cu(111) (i.e.,1.00 ML Pd/Cu(111)) model catalysts in detail, and to explore the possible factors controlling the high selectivity on SAAs. Our results clearly demonstrate that the SAA catalyst has higher selectivity for the ethylene formation than that of 1.00 ML Pd/Cu(111), and lower activity for the acetylene conversion compared with that of 1.00 ML Pd/Cu(111). The relatively high selectivity on SAA is mainly due to the facile desorption of ethylene and moderate activity in the dissociation of molecular H2. The main factor which lowers the selectivity towards the ethylene formation on 1.00 ML Pd/Cu(111) is that this system has a higher capacity to promote the breaking of Csbnd H/Csbnd C bonds, which leads to the formation of carbonaceous deposits and polymers such as benzene, and thus reduces the selectivity for the ethylene formation. Meanwhile, it was found that the desorption energy of ethylene on these two surfaces was smaller than the energy barrier of further hydrogenation, which results in the absence of ethane on these two systems. Micro-kinetic model analysis provides a further valuable insight into the evidence for the key factors controlling the catalytic activity and selectivity towards the selective hydrogenation of acetylene. Our findings may help people to design a highly selective hydrogenation catalyst by controlling the balance between the H2 dissociation and

  8. Hydrogen Fuel Cells and Storage Technology: Fundamental Research for Optimization of Hydrogen Storage and Utilization

    Energy Technology Data Exchange (ETDEWEB)

    Perret, Bob; Heske, Clemens; Nadavalath, Balakrishnan; Cornelius, Andrew; Hatchett, David; Bae, Chusung; Pang, Tao; Kim, Eunja; Hemmers, Oliver


    Design and development of improved low-cost hydrogen fuel cell catalytic materials and high-capacity hydrogenn storage media are paramount to enabling the hydrogen economy. Presently, effective and durable catalysts are mostly precious metals in pure or alloyed form and their high cost inhibits fuel cell applications. Similarly, materials that meet on-board hydrogen storage targets within total mass and volumetric constraints are yet to be found. Both hydrogen storage performance and cost-effective fuel cell designs are intimately linked to the electronic structure, morphology and cost of the chosen materials. The FCAST Project combined theoretical and experimental studies of electronic structure, chemical bonding, and hydrogen adsorption/desorption characteristics of a number of different nanomaterials and metal clusters to develop better fundamental understanding of hydrogen storage in solid state matrices. Additional experimental studies quantified the hydrogen storage properties of synthesized polyaniline(PANI)/Pd composites. Such conducting polymers are especially interesting because of their high intrinsic electron density and the ability to dope the materials with protons, anions, and metal species. Earlier work produced contradictory results: one study reported 7% to 8% hydrogen uptake while a second study reported zero hydrogen uptake. Cost and durability of fuel cell systems are crucial factors in their affordability. Limits on operating temperature, loss of catalytic reactivity and degradation of proton exchange membranes are factors that affect system durability and contribute to operational costs. More cost effective fuel cell components were sought through studies of the physical and chemical nature of catalyst performance, characterization of oxidation and reduction processes on system surfaces. Additional development effort resulted in a new hydrocarbon-based high-performance sulfonated proton exchange membrane (PEM) that can be manufactured at low

  9. A simple and realistic model system for studying hydrogen bonds in beta-sheets

    DEFF Research Database (Denmark)

    Rossmeisl, Jan; Hinnemann, Berit; Jacobsen, Karsten Wedel


    and antiparallel structures. The calculated structures of alanine are compared to x-ray structures of beta-sheets and the model is found to reproduce the geometry of the hydrogen bonds very well both concerning parallel and antiparallel beta-sheets. We investigate the structures of both the N-H...O=C and the C......-alpha-H...O=C hydrogen bonds. The former is thoroughly investigated, whereas the structure of the latter still is the subject of much discussion. We show that the hydrogen bonds between peptide chains are considerably weaker than what is found in studies of smaller models, e.g., the N-methylacetamide molecule...

  10. Adsorption and desorption dynamics of citric acid anions in soil

    KAUST Repository

    Oburger, E.


    The functional role of organic acid anions in soil has been intensively investigated, with special focus on (i) microbial respiration and soil carbon dynamics, (ii) nutrient solubilization or (iii) metal detoxification and reduction of plant metal uptake. Little is known about the interaction dynamics of organic acid anions with the soil matrix and the potential impact of adsorption and desorption processes on the functional significance of these effects. The aim of this study was to characterize experimentally the adsorption and desorption dynamics of organic acid anions in five agricultural soils differing in iron and aluminium oxide contents and using citrate as a model carboxylate. Results showed that both adsorption and desorption processes were fast in all soils, reaching a steady state within approximately 1 hour. However, for a given total soil citrate concentration (ct) the steady state was critically dependent on the starting conditions of the experiment, whether most of the citrate was initially present in solution (cl) or held on the solid phase (cs). Specifically, desorption-led processes resulted in significantly smaller steady-state solution concentrations than adsorption-led processes, indicating that hysteresis occurred. As it is not possible to distinguish between different adsorption and desorption pools in soil experimentally, a new dynamic hysteresis model that relies only on measured soil solution concentrations was developed. The model satisfactorily explained experimental data and was able to predict dynamic adsorption and desorption behaviour. To demonstrate its use, we applied the model to two relevant situations involving exudation and microbial degradation. The study highlighted the complex nature of citrate adsorption and desorption dynamics in soil. We conclude that existing models need to incorporate both temporal and hysteresis components to describe realistically the role and fate of organic acids in soil processes. © 2011 The

  11. Model Catalytic Studies of Novel Liquid Organic Hydrogen Carriers: Indole, Indoline and Octahydroindole on Pt(111). (United States)

    Schwarz, Matthias; Bachmann, Philipp; Silva, Thais Nascimento; Mohr, Susanne; Scheuermeyer, Marlene; Späth, Florian; Bauer, Udo; Düll, Fabian; Steinhauer, Johann; Hohner, Chantal; Döpper, Tibor; Noei, Heshmat; Stierle, Andreas; Papp, Christian; Steinrück, H-P; Wasserscheid, Peter; Görling, Andreas; Libuda, Jörg


    Indole derivatives were recently proposed as potential liquid organic hydrogen carriers (LOHC) for storage of renewable energies. In this work, we have investigated the adsorption, dehydrogenation and degradation mechanisms in the indole/indoline/octahydroindole system on Pt(111). We have combined infrared reflection absorption spectroscopy (IRAS), X-ray photoelectron spectroscopy (XPS) and DFT calculations. Indole multilayers show a crystallization transition at 200 K, in which the molecules adopt a strongly tilted orientation, before the multilayer desorbs at 220 K. For indoline, a less pronounced restructuring transition occurs at 150 K and multilayer desorption is observed at 200 K. Octahydroindole multilayers desorb already at 185 K, without any indication for restructuring. Adsorbed monolayers of all three compounds are stable up to room temperature and undergo deprotonation at the NH bond above 300 K. For indoline, the reaction is followed by partial dehydrogenation at the 5-membered ring, leading to the formation of a flat-lying di-σ-indolide in the temperature range from 330-390 K. Noteworthy, the same surface intermediate is formed from indole. In contrast, the reaction of octahydroindole with Pt(111) leads to the formation of a different intermediate, which originates from partial dehydrogenation of the 6-membered ring. Above 390 K, all three compounds again form the same strongly dehydrogenated and partially decomposed surface species. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Adsorption of hydrogen molecules onto Li-decorated titanium met-car cluster: A first-principles study (United States)

    Ganji, Masoud Darvish; Fereidoon, A.; Khosravi, Azadeh; Ahmadian, Nasim; Mohammad zadeh, Sanaz


    The hydrogen storage capacity of the Li-decorated titanium metallocarbohedryne (Ti met-car) cluster has been investigated by using density functional theory calculations. It is found that Li atom prefers to be adsorbed above the trigonal hollow site between C and Ti atoms with an average binding energy of about -1.75 eV. We show that the media produced by 12 Li atoms coated on the cluster can store up to 36 hydrogen molecules resulting in the gravimetric density of about 10.55 wt%. The binding energy of about -0.37 eV/H2 for such a system allows H2 recycling at ambient conditions. Interestingly, the adsorption behavior of 36 H2 molecules around the 12 Li-decorated Ti met-car system has been investigated through ab initio MD simulation at room temperature. Our result showed that hydrogen molecules escape from the cage, which highlights that the corresponding system facilitates the hydrogen desorption at ambient conditions for practical applications.

  13. Multislice simulations for in-situ HRTEM studies of nanostructured magnesium hydride at ambient hydrogen pressure

    Energy Technology Data Exchange (ETDEWEB)

    Surrey, Alexander, E-mail: [IFW Dresden, Institute for Metallic Materials, P.O. Box 270116, D-01171 Dresden (Germany); Institut für Festkörperphysik, Technische Universität Dresden, D-01062 Dresden (Germany); Schultz, Ludwig [IFW Dresden, Institute for Metallic Materials, P.O. Box 270116, D-01171 Dresden (Germany); Institut für Festkörperphysik, Technische Universität Dresden, D-01062 Dresden (Germany); Rellinghaus, Bernd, E-mail: [IFW Dresden, Institute for Metallic Materials, P.O. Box 270116, D-01171 Dresden (Germany)


    Highlights: • Multislice HRTEM contrast simulations of a windowed environmental cell. • Study of Mg and MgH2 nanocrystals as model system in hydrogen at ambient pressure. • Investigation of spatial resolution and contrast depending on specimen thickness, defocus, and hydrogen pressure. • Atomic resolution is expected for specimens as thin as 5  nm. - Abstract: The use of transmission electron microscopy (TEM) for the structural characterization of many nanostructured hydrides, which are relevant for solid state hydrogen storage, is hindered due to a rapid decomposition of the specimen upon irradiation with the electron beam. Environmental TEM allows to stabilize the hydrides by applying a hydrogen back pressure of up to 4.5 bar in a windowed environmental cell. The feasibility of high-resolution TEM (HRTEM) investigations of light weight metals and metal hydrides in such a “nanoreactor” is studied theoretically by means of multislice HRTEM contrast simulations using Mg and its hydride phase, MgH{sub 2}, as model system. Such a setup provides the general opportunity to study dehydrogenation and hydrogenation reactions at the nanoscale under technological application conditions. We analyze the dependence of both the spatial resolution and the HRTEM image contrast on parameters such as the defocus, the metal/hydride thickness, and the hydrogen pressure in order to explore the possibilities and limitations of in-situ experiments with windowed environmental cells. Such simulations may be highly valuable to pre-evaluate future experimental studies.

  14. Study and development of a hydrogen/oxygen fuel cell in solid polymer electrolyte technology

    Energy Technology Data Exchange (ETDEWEB)

    Mosdale, R.


    The hydrogen/oxygen fuel cell appears today as the best candidate to the replacing of the internal combustion engine for automobile traction. This system uses the non explosive electrochemical recombination of hydrogen and oxygen. It is a clean generator whom only reactive product is water. This thesis shows a theoretical study of this system, the synthesis of different kinds of used electrodes and finally an analysis of water movements in polymer electrolyte by different original technologies. 70 refs., 73 figs., 15 tabs.

  15. Design and Characterization of a Hydride-based Hydrogen Storage Container for Neutron Imaging Studies (United States)

    Baruj, A.; Ardito, M.; Marín, J.; Sánchez, F.; Borzone, E. M.; Meyer, G.

    We have designed, constructed and tested a prototype hydride-based container to in-situ observe the hydride decomposition process using a neutron imaging facility. This work describes the container design parameters and the experimental setup used for the studies. The results open new possibilities for the application of the neutron imaging technique to visualize the internal state of massive hydride-based hydrogen containers, thus aiding in the design of efficient hydrogen storage tanks.

  16. Pure hydrogen production via autothermal reforming of ethanol in a fluidized bed membrane reactor: A simulation study

    NARCIS (Netherlands)

    Gallucci, F.; van Sint Annaland, M.; Kuipers, J.A.M.


    In this paper the production of ultra-pure hydrogen via autothermal reforming of ethanol in a fluidized bed membrane reactor has been studied. The heat needed for the steam reforming of ethanol is obtained by burning part of the hydrogen recovered via the hydrogen perm-selective membrane thereby

  17. Real-time detection of sub-monolayer desorption phenomena during electrochemical reactions: Instrument development and applications

    DEFF Research Database (Denmark)

    Trimarco, Daniel Bøndergaard

    , making it highly suitable for electrochemistry studies. Incorporating the membrane chip into a stagnant thin-layer electrochemistry cell, 100% collection efficiency is ensured, which makes it possible to utilize the full dynamic range of a standard MS, and thereby analyze desorption phenomena during...... to undercoordinated kink sites destabilizes the binding energy of CO, while stabilizing the binding energy of CHO due to a geometric tilting effect. This causes the initial protonation towards methane, which is otherwise known to be rate-limiting on kink sites, to become energetically favorable. The phenomenon......:05 V vs RHE, respectively. The proposed mechanism is that hydrogen adsorbs to the surface at cathodic potentials prior to HER, and remain surface bound until it becomes energetically favorable to adsorb OH at more cathodic potentials, at which hydrogen is expelled through a surface replacement reaction...

  18. Desorption of H atoms from graphite (0001) using XUV free electron laser pulses

    DEFF Research Database (Denmark)

    Siemer, B.; Olsen, Thomas; Hoger, T.


    , and identifies the highest vibrational state in the adsorbate potential as a major source for the slow atoms. It is evident that multiple electron scattering processes are required for this desorption. A direct electronic excitation of a repulsive hydrogen-carbon bond seems not to be important....

  19. Quantum theoretical study of hydrogen under high pressure

    CERN Document Server

    Biermann, S


    In the first chapter we will review our knowledge of the phase diagram of hydrogen. Chapter 2 is a summary of the standard density functional and molecular dynamics methods and shows how these are combined in the Car-Parrinello method. Here the nuclei are still treated as classical particles obeying Newtonian mechanics. In chapter 3 we drop this approximation. The path integral description of quantum statistics is added on top of the classical Car-Parrinello method and yields a formalism that includes quantum effects due to the finite de Broglie wavelength of the nuclei. Some technical aspects, namely the parallel implementation of the Path Integral Car-Parrinello (PICP) method, are discussed in chapter 4. In chapter 5 we present the results of our PICP calculations and compare them with prior calculations using the classical Car-Parrinello method as described in chapter 2.

  20. Experimental studies of the Negative Ion of Hydrogen. Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Bryant, Howard C.


    This document presents an overview of the results of the DOE'S support of experimental research into the structure and interactions of the negative ion of hydrogen conducted by the Department of Physics and Astronomy of the University of New Mexico at the Los Alamos National Laboratory. The work involves many collaborations with scientists from both institutions, as well as others. Although official DOE support for this work began in 1977, the experiment that led to it was done in 1971, near the time the 800 MeV linear accelerator at Los Alamos (LAMPF) first came on line. Until the mid nineties, the work was performed using the relativistic beam at LAMFF. The most recent results were obtained using the 35 keV injector beam for the Ground Test Accelerator at Los Alamos. A list of all published results from this work is presented.

  1. Variable temperature FT-IR studies on hydrogen adsorption on the zeolite (Mg,Na)-Y

    Energy Technology Data Exchange (ETDEWEB)

    Otero Arean, C. [Departamento de Quimica, Universidad de las Islas Baleares, Palma de Mallorca (Spain)]. E-mail:; Turnes Palomino, G. [Departamento de Quimica, Universidad de las Islas Baleares, Palma de Mallorca (Spain); Llop Carayol, M.R. [Departamento de Quimica, Universidad de las Islas Baleares, Palma de Mallorca (Spain)


    Variable-temperature infrared spectroscopy was used for the thermodynamic studies on the adsorption of hydrogen on the zeolite (Mg,Na)-Y. Adsorption renders the H-H stretching mode infrared active, and simultaneous measurement of IR absorbance and hydrogen equilibrium pressure, over a range of temperature, allowed adsorption enthalpy and entropy to be determined. The standard adsorption enthalpy and entropy resulted to be {delta}H{sup o} -18.2({+-}0.8) kJ mol{sup -1} and {delta}S{sup o} = -136({+-}10) J mol{sup -1} K{sup -1}, respectively. The adsorption enthalpy is substantially higher than the hydrogen liquefaction heat, which suggests that magnesium-containing porous materials are potential candidates in the search for suitable adsorbents for reversible hydrogen storage.

  2. Isotope effects on chemical shifts in the study of intramolecular hydrogen bonds. (United States)

    Hansen, Poul Erik


    The paper deals with the use of isotope effects on chemical shifts in characterizing intramolecular hydrogen bonds. Both so-called resonance-assisted (RAHB) and non-RAHB systems are treated. The importance of RAHB will be discussed. Another very important issue is the borderline between "static" and tautomeric systems. Isotope effects on chemical shifts are particularly useful in such studies. All kinds of intramolecular hydrogen bonded systems will be treated, typical hydrogen bond donors: OH, NH, SH and NH+, typical acceptors C=O, C=N, C=S C=N-. The paper will be deal with both secondary and primary isotope effects on chemical shifts. These two types of isotope effects monitor the same hydrogen bond, but from different angles.

  3. Isotope effects on chemical shifts in the study of intramolecular hydrogen bonds

    DEFF Research Database (Denmark)

    Hansen, Poul Erik


    The paper deals with the use of isotope effects on chemical shifts in characterizing intramolecular hydrogen bonds. Both so-called resonance-assisted (RAHB) and non-RAHB systems are treated. The importance of RAHB will be discussed. Another very important issue is the borderline between “static......” and tautomeric systems. Isotope effects on chemical shifts are particularly useful in such studies. All kinds of intramolecular hydrogen bonded systems will be treated, typical hydrogen bond donors: OH, NH, SH and NH+, typical acceptors C=O, C=N, C=S C=N−. The paper will be deal with both secondary and primary...... isotope effects on chemical shifts. These two types of isotope effects monitor the same hydrogen bond, but from different angles...

  4. An Influence Study of Hydrogen Evolution Characteristics on the Negative Strap Corrosion of Lead Acid Battery

    Directory of Open Access Journals (Sweden)

    Zhong Guobin


    Full Text Available Negative strap corrosion is an important reason for the failure of valve regulated lead acid battery. This paper selected the Pb-Sb alloy material and Pb-Sn alloy material, made an investigation on the negative corrosion resistance and hydrogen evolution of these two alloy materials by scanning electron microscope analysis, metallographic analysis, chemical study and linear sweep voltammetry, and discussed the influence of lead alloy hydrogen evolution on the negative strap corrosion. The results showed that the hydrogen evolution reaction rates of the alloys had an impact on the corrosion areas with the maximum thickness of the alloys and the depth of corrosion layers. Greater hydrogen evolution reaction rate can lead to shorter distance between the corrosion area with the maximum thickness and the liquid level; whereas the greater corrosion layer thickness can bring aggravated risk of negative strap corrosion failure.

  5. Study on hydrogen assisted cracking susceptibility of HSLA steel by implant test

    Directory of Open Access Journals (Sweden)

    Gopa Chakraborty


    Full Text Available DMR-249A is an indigenously developed high strength low alloy steel for Indian ship building industry for making ship-hull and is extensively used in the construction of war ships and submarines. Welding electrodes conforming to SFA 5.5 AWS E8018 C1 has been indigenously developed for welding of this steel using shielded metal arc welding process. In the present study, susceptibility to hydrogen assisted cracking of DMR-249A steel welds made using this electrode has been assessed using implant test. Implant tests were conducted using this electrode at two different levels of diffusible hydrogen, measured using gas chromatography technique. It is observed that both the steel and the welding consumable are not susceptible to hydrogen assisted cracking even with a high diffusible hydrogen level of 9 mL/100g of weld metal. In implant tests, specimen did not fracture even after loading to stress levels higher than the yield strength of the base metal. The good resistance of this steel and the welding consumable, even with high levels of diffusible hydrogen, is attributed to absence of a susceptible microstructure in both the weld metal and heat affected zone. Hence, this study shows that, in the absence of a susceptible microstructure, hydrogen assisted cracking is unlikely to occur even if hydrogen level is high. It also confirms that in welding of DMR-249A with indigenously developed E8018 C1 electrode, hydrogen assisted cracking is not a concern and no preheating is required to avoid it during welding.

  6. First principles study on stability and hydrogen adsorption properties of Mg/Ti interface. (United States)

    Dai, J H; Xie, R W; Chen, Y Y; Song, Y


    The hydrogenation and stability properties of the Mg/Ti interface are studied by first-principles calculations. The strain of lattice and movement of ions were imposed to search for a stable Mg/Ti interface. The anti-symmetrical configuration was found to be the most stable. The easiest transition pathway from anti-symmetrical to symmetrical configuration may be through the diagonal direction with no energy barrier. The hydrogen adsorption at distinguished positions in the Mg/Ti interface is investigated. The negative hydrogen adsorption energy reaches -0.991 eV at the top site in the interface, which will highly favor the thermodynamic stability of the Mg/Ti interface. The electronic structure is studied and it was found that the Ti acts as a hydrogen atom 'capturer' and strong interactions between H and its surrounding Ti and Mg atoms are expected. Thus, inserting Ti layers could create an interfacial zone where the adsorptions of hydrogen atoms may get stabilized and therefore improve the hydrogen storage properties of Mg.

  7. A DFT study of hydrogen adsorption on Be, Mg and Ca frameworks in erionite zeolite

    Energy Technology Data Exchange (ETDEWEB)

    Fellah, Mehmet Ferdi, E-mail:


    Highlights: • Mg-ERI and Ca-ERI clusters have much lower chemical potential and hardness. • Adsorption enthalpies for Mg- and Ca-ERI are importantly greater than the liquefaction enthalpy of hydrogen. • Mg-ERI and Ca-ERI clusters have much HOMO-LUMO gap indicating higher reactivity. • Ca- and Mg-ERI are potential cryoadsorbent materials for hydrogen storage. - Abstract: The molecular hydrogen adsorption was investigated on additional frameworks with earth alkaline metal atoms (Be, Mg and Ca) in 24T ERI zeolite cluster model by means of Density Functional Theory study. HOMO and LUMO energy values, chemical potential, chemical hardness, electronegativity, adsorption energy and adsorption enthalpy values have been calculated in this study. Mg-ERI and Ca-ERI clusters have much lower chemical potentials with much lower adsorption energy values when compared to the value of Be-ERI cluster. Additionally, they are softer than Be-ERI cluster with respect to their lower chemical hardness values. Hydrogen adsorption enthalpy values were computed as −3.6 and −3.9 kJ/mol on Mg-ERI and Ca-ERI clusters, respectively. These adsorption enthalpy values are significantly larger than the enthalpy value of liquefaction for hydrogen molecule. This consequently specifies that Mg-ERI and Ca-ERI zeolite structures which have higher chemical reactivity appear to be a promising candidate cryoadsorbent for hydrogen storage.

  8. Thermodynamics of the hybrid interaction of hydrogen with palladium nanoparticles

    NARCIS (Netherlands)

    Griessen, R.P.; Strohfeldt, N.; Giessen, H.


    Palladium-hydrogen is a prototypical metal-hydrogen system. It is therefore not at all surprising that a lot of attention has been devoted to the absorption and desorption of hydrogen in nanosized palladium particles. Several seminal articles on the interaction of H with Pd nanocubes and

  9. Adsorption of hydrogen on clean and modified magnesium films

    DEFF Research Database (Denmark)

    Johansson, Martin; Ostenfeld, Christopher Worsøe; Chorkendorff, Ib


    The sticking of hydrogen on 400 A thick magnesium films, grown under ultrahigh vacuum conditions, have been measured under conditions relevant for hydrogen storage, i.e., elevated temperatures and pressures. A model which describes the hydrogenation and desorption kinetics of the pure magnesium f...

  10. A comparative study of matrix- and nano-assisted laser desorption/ionisation time-of-flight mass spectrometry of isolated and synthetic lignin. (United States)

    Yoshioka, Koichi; Ando, Daisuke; Watanabe, Takashi


    Lignin is the second most abundant biopolymer next to cellulose. However, because of the complexity of the heterogeneous macromolecules, it is difficult to elucidate the polymeric structures of lignin by conventional analytical methods. To obtain the detailed structures of lignin, we comparatively applied nano-assisted laser desorption/ionisation time-of-flight mass spectrometry (NALDI-TOF MS) and matrix-assisted laser desorption/ionisation time-of-flight mass spectrometry (MALDI-TOF MS). Synthetic lignin from coniferyl alcohol and an isolated lignin from Pinus densiflora were subjected to NALDI- and MALDI-TOF MS. We first obtained NALDI-TOF MS of synthetic and isolated lignin. Mass increments of 178 and 196 Da were observed in NALDI- and MALDI-TOF mass spectra of the synthetic and isolated lignin. The mass intervals indicated that radical coupling forming β-O-4 bonds is the major pathway. Peaks in the low molecular mass region between m/z 500 and 800 were observed more extensively using NALDI-TOF MS than MALDI-TOF MS, which enabled detailed analysis of the interunit linkages in lignin. Owing to the ionisation profile differentiation from MALDI-TOF MS, NALDI-TOF MS is useful for the structural analysis of lignin. Copyright © 2011 John Wiley & Sons, Ltd.

  11. Electrothermal adsorption and desorption of volatile organic compounds on activated carbon fiber cloth

    Energy Technology Data Exchange (ETDEWEB)

    Son, H.K. [Department of Health and Environment, Kosin University, Dong Sam Dong, Young Do Gu, Busan (Korea, Republic of); Sivakumar, S., E-mail: [Department of Bioenvironmental Energy, College of Natural Resource and Life Science, Pusan National University, Miryang-si, Gyeongsangnam-do 627-706 (Korea, Republic of); Rood, M.J. [Department of Civil and Environmental Engineering, University of Illinois, Urbana, IL (United States); Kim, B.J. [Construction Engineering Research Laboratory, U.S. Army Engineer Research and Development Center (ERDC-CERL), Champaign, IL (United States)


    Highlights: • We study the adsorption and desorption of VOCs by an activated carbon fiber cloth. • Desorption concentration was controlled via electrothermal heating. • The desorption rate was successfully equalized and controlled by this system. - Abstract: Adsorption is an effective means to selectively remove volatile organic compounds (VOCs) from industrial gas streams and is particularly of use for gas streams that exhibit highly variable daily concentrations of VOCs. Adsorption of such gas streams by activated carbon fiber cloths (ACFCs) and subsequent controlled desorption can provide gas streams of well-defined concentration that can then be more efficiently treated by biofiltration than streams exhibiting large variability in concentration. In this study, we passed VOC-containing gas through an ACFC vessel for adsorption and then desorption in a concentration-controlled manner via electrothermal heating. Set-point concentrations (40–900 ppm{sub v}) and superficial gas velocity (6.3–9.9 m/s) were controlled by a data acquisition and control system. The results of the average VOC desorption, desorption factor and VOC in-and-out ratio were calculated and compared for various gas set-point concentrations and superficial gas velocities. Our results reveal that desorption is strongly dependent on the set-point concentration and that the VOC desorption rate can be successfully equalized and controlled via an electrothermal adsorption system.

  12. Carbon compound used in hydrogen storage; Compuesto de carbon utilizado en almacenamiento de hidrogeno

    Energy Technology Data Exchange (ETDEWEB)

    Iturbe G, J.L.; Lopez M, B.E. [ININ, 52045 Ocoyoacac, Estado de Mexico (Mexico)


    In the present work it is studied the activated carbon of mineral origin for the sorption of hydrogen. The carbon decreased of particle size by means of the one alloyed mechanical. The time of mill was of 10 hours. The characterization one carries out by scanning electron microscopy and X-ray diffraction. The hydrogen sipped in the carbon material it was determined using the Thermal gravimetric method (TGA). The conditions of hydrogenation went at 10 atm of pressure and ambient temperature during 18 hours. They were also carried out absorption/desorption cycles of hydrogen in the same one system of thermal gravimetric analysis. The results showed percentages of sorption of 2% approximately in the cycles carried out in the system TGA and of 4.5% in weight of hydrogen at pressure of 10 atmospheres and ambient temperature during 18 hours. (Author)

  13. Effect of oxygen on the hydrogenation properties of magnesium films

    DEFF Research Database (Denmark)

    Ostenfeld, Christopher Worsøe; Chorkendorff, Ib


    The effect of magnesium oxide on the magnesium and hydrogen desorption properties of magnesium films have been investigated. We find that by capping metallic magnesium films with oxide overlayers the apparent desorption energy of magnesium is increased from 146 kJ/mol to 314 kJ/mol. The results...... are discussed in light of previous investigations of ball-milled magnesium powders....

  14. Molecular Desorption of a NEG St 707 Irradiated at Room Temperature with Synchrotron Radiation of 194 eV Critical Photon Energy

    CERN Document Server

    Le Pimpec, F; Laurent, Jean Michel


    Photon stimulated molecular desorption from a NEG St 707 (SAES Getters$^{TM}$) surface after conditioning and after saturation with isotopic carbon monoxide, 13C18O, has been studied on a dedicated beam line at the EPA ring at CERN. The synchrotron radiation of 194 eV critical energy and with an average photon intensity of ~1 10**17 photons.s**-1 was impinging on the sample at perpendicular incidence. It is found that the desorption yields h molecules/photon) of the characteristic gases in an UHV system (hydrogen, methane, carbon monoxide and carbon dioxide) for a freshly activated NEG and for a NEG fully saturated with 13C18O are lower than that of 300 C baked stainless steel.

  15. New Studies of the Physical Properties of Metallic Amorphous Membranes for Hydrogen Purification

    Directory of Open Access Journals (Sweden)

    Oriele Palumbo


    Full Text Available Amorphous metallic membranes display promising properties for hydrogen purification up to an ultrapure grade (purity > 99.999%. The hydrogen permeability through amorphous membranes has been widely studied in the literature. In this work we focus on two additional properties, which should be considered before possible application of such materials: the propensity to crystallize at high temperatures should be avoided, as the crystallized membranes can become brittle; the hydrogen solubility should be high, as solubility and permeability are proportional. We investigate the crystallization process and the hydrogen solubility of some membranes based on Ni, Nb, and Zr metals, as a function of Zr content, and with the addition of Ta or B. The boron doping does not significantly affect the crystallization temperature and the thermal stability of the membrane. However, the hydrogen solubility for p ~7 bar is as high as H/M ~0.31 at T = 440 °C and H/M ~0.27 at T = 485 °C. Moreover, the membrane does not pulverize even after repeated thermal cycles and hydrogenation processes up to 485 °C and 7 bar, and it retains its initial shape.

  16. Experimental study on the pyrolysis of Shenhua coal to produce hydrogen (United States)

    Wang, Xiangui; Zhang, Yue; Dong, Ling; Zhang, Lixin; Li, Xiaoxiang; Jia, Jinwei; He, Long; Shu, Xinqian


    Based on thermogravimetric analysis, kinetic parameters of Shenhua coal, such as activation energy and frequency factor have been got from the TG / DTG results. It showed that activation energy is the smallest at the temperature from 850°C to 930°C with heating rate of 15°C·min-1. Pyrolysis was further carried out on a fixed-bed reactor with different heating rate. The production of hydrogen has been studied in particular. It gave the highest hydrogen production at the heating rate of 15°C·min-1. And it also found the increase of hydrogen production with the raise of temperature. Furthermore, catalytic pyrolysis of coal was done at adding 2% of transition-metal oxides to discover the impact of catalysts upon coal pyrolysis at heating rate of 15°C·min-1. It indicated that both N-type and P-type oxide enhanced hydrogen production in coal pyrolysis. However, it showed that N-type oxide increased hydrogen production at medium temperatures, and P-type oxides improved hydrogen production at higher temperatures.

  17. Effect of Hydrogen on Vacancy Formation in Sputtered Cu Films Studied by Positron Annihilation Spectroscopy (United States)

    Yabuuchi, Atsushi; Kihara, Teruo; Kubo, Daichi; Mizuno, Masataka; Araki, Hideki; Onishi, Takashi; Shirai, Yasuharu


    As a part of the LSI interconnect fabrication process, a post-deposition high-pressure annealing process is proposed for embedding copper into trench structures. The embedding property of sputtered Cu films has been recognized to be improved by adding hydrogen to the sputtering argon gas. In this study, to elucidate the effect of hydrogen on vacancy formation in sputtered Cu films, normal argon-sputtered and argon-hydrogen-sputtered Cu films were evaluated by positron annihilation spectroscopy. As a result, monovacancies with a concentration of more than 10-4 were observed in the argon-hydrogen-sputtered Cu films, whereas only one positron lifetime component corresponding to the grain boundary was detected in the normal argon-sputtered Cu films. This result means monovacancies are stabilized by adding hydrogen to sputtering gas. In the annealing process, the stabilized monovacancies began clustering at around 300 °C, which indicates the dissociation of monovacancy-hydrogen bonds. The introduced monovacancies may promote creep deformation during high-pressure annealing.

  18. GIS-based preliminary wind-hydrogen energy assessment: A case study for Pakistan (United States)

    Hussain Siyal, Shahid; Hopper, Miles; Lefvert, Adrian; Mentis, Dimitris; Korkovelos, Alexandros; Lopez De Briñas Gorosabel, Oier; Varela González, Cristina; Howells, Mark


    While the world is making progress on incorporating renewables in the electricity grid, the transport sector is still widely locked into using gasoline and diesel fuels. Simultaneously, wind energy is encountering resistance due to its intermittent nature. Wind to hydrogen energy conversion poses a solution to this problem, using wind powered electrolysis to produce hydrogen which can fuel the transport sector. In this report a preliminary assessment for wind to hydrogen energy conversion potential of Pakistan was made considering two different turbines; Vestas V82 and V112. Using available wind speed data, processed in ArcGIS, the hydrogen potential was calculated. Finally, the economic feasibility and potential environmental savings were assessed. From the results it was concluded that Pakistan has a good potential for wind to hydrogen conversion, with 63,807 and 80,232 ktons of hydrogen per year from the V82 and V112 turbines. This corresponds to 2,105 and 2,647 TWh of energy per year respectively. Only using 2% of that potential could give emissions savings of up to 11.43 and 14.37 MtCO2-eq, which would give good reason for more in-depth studies to evaluate the feasibility of a project in Pakistan.

  19. Hydrogen Reduction in MEP Niobium Studied by Secondary Ion Mass Spectrometry (SIMS

    Directory of Open Access Journals (Sweden)

    Tadeusz Hryniewicz


    Full Text Available Niobium, as pure metal and alloying element, is used in a variety of applications, among them in nuclear industries. Niobium is incorporated into nuclear fission reactors due to its enormous strength and low density. Surface finishing of niobium is often performed in electrochemical polishing processes in view of improving its smoothness, corrosion resistance and its surface cleanability. However, the presently used electropolishing process (EP is intrinsically linked to the subsurface hydrogenation of niobium, which measurably degrades its properties. This is why the annealing operation is used to remove hydrogen from electropolished niobium that is a costly and time-consuming process. The traditional electrolyte consisting of a mixture of 96% H2SO4/49% HF acids by volume in a 9:1 ratio has been substituted for the new one, being a mixture of 70% methanesulfonic acid with 49% hydrofluoric acid by volume in a 3:1 ratio. Moreover, the additional imposition of a magnetic field during the electropolishing process (MEP further increases hydrogen removal, when compared to the hydrogen content achieved by the electropolishing process alone. The aim of the study is to reveal a methodic approach and showing decreasing hydrogenation of niobium samples after consecutive steps of electrochemical polishing. Secondary ion mass spectrometry (SIMS was used to measure the hydrogen content in the surface layer of as-received AR niobium and in the samples after EP and MEP processes.

  20. Oxygen sorption and desorption properties of selected lanthanum manganites and lanthanum ferrite manganites. (United States)

    Nielsen, Jimmi; Skou, Eivind M; Jacobsen, Torben


    Temperature-programmed desorption (TPD) with a carrier gas was used to study the oxygen sorption and desorption properties of oxidation catalysts and solid-oxide fuel cell (SOFC) cathode materials (La(0.85) Sr(0.15)0.95 MnO(3+δ) (LSM) and La(0.60) Sr(0.40) Fe(0.80) Mn(0.20) O(3-δ) (LSFM). The powders were characterized by X-ray diffractometry, atomic force microscopy (AFM), and BET surface adsorption. Sorbed oxygen could be distinguished from oxygen originating from stoichiometry changes. The results indicated that there is one main site for oxygen sorption/desorption. The amount of sorbed oxygen was monitored over time at different temperatures. Furthermore, through data analysis it was shown that the desorption peak associated with oxygen sorption is described well by second-order desorption kinetics. This indicates that oxygen molecules dissociate upon adsorption and that the rate-determining step for the desorption reaction is a recombination of monatomic oxygen. Typical problems with re-adsorption in this kind of TPD setup were revealed to be insignificant by using simulations. Finally, different key parameters of sorption and desorption were determined, such as desorption activation energies, density of sorption sites, and adsorption and desorption reaction order. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. New perspectives in vacuum high voltage insulation. II. Gas desorption

    CERN Document Server

    Diamond, W T


    An examination has been made of gas desorption from unbaked electrodes of copper, niobium, aluminum, and titanium subjected to high voltage in vacuum. It has been shown that the gas is composed of water vapor, carbon monoxide, and carbon dioxide, the usual components of vacuum outgassing, plus an increased yield of hydrogen and light hydrocarbons. The gas desorption was driven by anode conditioning as the voltage was increased between the electrodes. The gas is often desorbed as microdischarges-pulses of a few to hundreds of microseconds-and less frequently in a more continuous manner without the obvious pulsed structure characteristic of microdischarge activity. The quantity of gas released was equivalent to many monolayers and consisted mostly of neutral molecules with an ionic component of a few percent. A very significant observation was that the gas desorption was more dependent on the total voltage between the electrodes than on the electric field. It was not triggered by field-emitted electrons but oft...

  2. Nuclear Electrical and Optical Studies of Hydrogen in Semiconductors.

    CERN Multimedia

    Dietrich, M; Toulemonde, M


    During the last years, the understanding of H and its interaction with dopant atoms in Si, Ge and III-V semiconductors has improved considerably concerning the stability of the formed complexes their structural arrangements, and the implications of this interaction on the electrical properties of the semiconductors " passivation " The perturbed angular correlation technique (PAC) has contributed to the understanding of this phenomena on an atomistic scale using radioactive isotopes provided by ISOLDE. \\\\ \\\\The aim of the proposed experiments is twofold: \\\\ \\\\\\begin{enumerate} \\item The H passivation mechanism of acceptors in GaN and ternary III-V compounds (AlGaAs, GaInP, AlGaN) shall be investigated, using the PAC probe atom $^{111m}$Cd as a 'representative' of group II-B metal acceptors. The problems addressed in these technological important systems are microscopic structure, formation and stability of the hydrogen correlated complexes as function of doping and stoichiometry (i.e. the size of the band gap)...

  3. Hydrogen bonds and a hydrogen-bonded chain in mannich bases of 5,5'-dinitro-2,2'-biphenol-FT-IR and 1H NMR studies (United States)

    Brzezinski, Bogumil; Urjasz, Hanna; Bartl, Franz; Zundel, Georg


    5,5'-Dinitro-3-diethylaminomethyl-2,2'-biphenol ( 1) and 5,5'-dinitro-3,3' bis(diethylaminomethyl)-2,2'-biphenol ( 2) as well as 5,5'-dinitro-2,2'-biphenol ( 3) were synthesized and studied by FT-IR and 1H NMR spectroscopy in acetonitrile or acetonitrile-d 3 solutions, respectively. With compound 1 a hydrogen-bonded system with large proton polarizability is found. In the hydrogen bonds in compound 2 the protons are localized at the N atoms. These hydrogen bonds show no proton polarizability. In the protonated compound 2 a very strong homoconjugated -O⋯H +⋯O - hydrogen bond with large proton polarizability is found, whereas two other protons are localized at the N atoms. The deviation of the results obtained with other derivatives of 2,2'-biphenols are caused by the larger acidity of the nitro groups.

  4. Effects of hydrogen adsorption on the properties of double wall BN and (BN){sub x}C{sub y} nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Freitas, A. [Departamento de Física, Universidade Federal da Paraíba, Caixa Postal 5008, 58059-900 João Pessoa, PB (Brazil); Azevedo, S., E-mail: [Departamento de Física, Universidade Federal da Paraíba, Caixa Postal 5008, 58059-900 João Pessoa, PB (Brazil); Kaschny, J.R. [Instituto Federal da Bahia – Campus Vitoria da Conquista, Avenida Amazonas 3150, 45030-220 Vitória da Conquista, BA (Brazil)


    In the present contribution, we apply first-principles calculations, based on the density functional theory, to study the effects of hydrogen adsorption on the structural and electronic properties of boron nitride and hybrid carbon–boron nitride double wall nanotubes. The results demonstrate that the hydrogen decoration induces significant structural deformation and an appreciable reduction in the gap energy. When the number of hydrogen atoms introduced on the outer wall is increased, desorption of hydrogen pairs are observed. The calculations indicate that each adsorbed hydrogen atom induces a structural deformation with an energetic cost of about 68 meV/atom. It is also found that the introduction of hydrogen atoms can be applied as an efficient tool for tuning the electronic properties of such structures. - Graphical abstract: Localized density of states of a hydrogenated double wall boron nitride nanotube. Some hydrogen pairs are desorbed, forming H{sub 2} molecules. - Highlights: • Hydrogenation induces structural deformation and reduction in the gap energy. • Each H atom induces a deformation with an energetic cost of about 68 meV/atom. • In some cases, desorption of H pairs from the outer wall is observed.

  5. Desorption of toluene from modified clays using supercritical carbon dioxide

    Directory of Open Access Journals (Sweden)

    Carneiro D. G. P.


    Full Text Available The main objective of this work is to study the regeneration capacity of modified clays using supercritical fluid. These modified clays are used as organic compound adsorvents. The experimental step was done using a packed column with the clay contaminated by toluene. The results obtained showed the influence of the density of the supercritical CO2 and of the organic modifier in the desorption process. These data were modeled with first- and second-order models. Better results were obtained using the second-order model. This study makes possible the scale-up of the desorption process for regeneration of solid matrices using supercritical fluids.

  6. Hydrogen-bonding study of photoexcited 4-nitro-1,8-naphthalimide in hydrogen-donating solvents


    Cao Jianfang; Wu Hongmei; Zheng Yue; Nie Fangyuan; Li Ming; Zou Chenchen


    The solute–solvent interactions of 4-nitro-1,8-naphthalimide (4NNI) as a hydrogen bond acceptor in hydrogen donating methanol (MeOH) solvent in electronic excited states were investigated by means of the time-dependent density functional theory(TDDFT). We calculated the S0 state geometry optimizations, electronic transition energies and corresponding oscillation strengths of the low-lying electronically excited states for the isolated 4NNi and hydrogen-bonded 4NNi-(MeOH)1,4 complexes using th...

  7. The influence of various factors on the droplet desorption (United States)

    Misyura, S. Y.; Morozov, V. S.


    Experimental data on sessile droplet desorption of aqueous salt solution of LiBr on a heated wall were implemented. High-temperature desorption of water-salt solutions in air atmosphere leads to significant difficulties at modeling heat and mass transfer. In this case, the evaporation rate multiply decreases with time and the diffusion coefficient, the desorption heat and the salt concentration change significantly. With the growth of salt concentration in solution from 10 % to 65 %, the steam partial pressure at the interface falls by dozens of times. In this study, we performed experiments in a wide range of salt concentrations and proposed a simple estimated method for calculating the mass flow. The resulting technique can predict the droplet solution behavior with a significant change in the partial vapor pressure on the droplet interphase with time.

  8. Thermodynamics and vibrational study of hydrogenated carbon nanotubes: A DFT study (United States)

    Khalil, Rana M. Arif; Hussain, Fayyaz; Rana, Anwar Manzoor; Imran, Muhammad


    Thermodynamic stability of the hydrogenated carbon nanotubes has been explored in the chemisorption limit. Statistical physics and density functional theory calculations have been used to predict hydrogen release temperatures at standard pressure in zigzag and armchair carbon nanotubes. It is found that hydrogen release temperatures decrease with increase in diameters of hydrogenated zigzag carbon nanotubes (CNTs) but opposite trend is noted in armchair CNTs at standard pressure of 1 bar. The smaller diameter hydrogenated zigzag CNTs have large values of hydrogen release temperature due to the stability of Csbnd H bonds. The vibrational density of states for hydrogenated carbon nanotubes have been calculated to confirm the Csbnd H stretching mode caused by sp3 hybridization.

  9. The effect of TTNT nanotubes on hydrogen sorption using MgH{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Brum, Mariana Coutinho; Jardim, Paula Mendes; Conceicao, Monique Osorio Talarico da; Santos, Dilson Silva dos, E-mail: [Coordenacao dos Programas de Pos-Graduacao em Engenharia (PEMM/COPPEP/UFRJ), Rio de Janeiro, RJ (Brazil). Programa de Engenharia Metalurgica e de Materiais


    Nanotubes are promising materials to be used with magnesium hydride, as catalysts, in order to enhance hydrogen sorption. A study was performed on the hydrogen absorption/desorption properties of MgH{sub 2} with the addition of TTNT (TiTanate nanotubes). The MgH{sub 2} -TTNT composite was prepared by ball milling and the influence of the TTNT amount (1.0 and 5.0 wt. (%)) on the hydrogen capacity was evaluated. The milling of pure MgH{sub 2} was performed for 24 hours and afterwards the MgH{sub 2} -TTNT composite was milled for 20 minutes. Transmission Electronic Microscopy (TEM) and Scanning Electron Microscopy (SEM) were used to evaluate the nanotube synthesis and show the particle morphology of the MgH{sub 2} -TTNT composite, respectively. The Differential Scanning Calorimetry (DSC) examination provided some evidence with the shifting of the peaks obtained when the amount of TTNT is increased. The hydrogen absorption/desorption kinetics tests showed that the TTNT nanotubes can enhance hydrogen sorption effectively and the total hydrogen capacity obtained was 6.5 wt. (%). (author)

  10. The effect of TTNT nanotubes on hydrogen sorption using MgH2

    Directory of Open Access Journals (Sweden)

    Mariana Coutinho Brum


    Full Text Available Nanotubes are promising materials to be used with magnesium hydride, as catalysts, in order to enhance hydrogen sorption. A study was performed on the hydrogen absorption/desorption properties of MgH2 with the addition of TTNT (TiTanate NanoTubes. The MgH2-TTNT composite was prepared by ball milling and the influence of the TTNT amount (1.0 and 5.0 wt. (% on the hydrogen capacity was evaluated. The milling of pure MgH2 was performed for 24 hours and afterwards the MgH2-TTNT composite was milled for 20 minutes. Transmission Electronic Microscopy (TEM and Scanning Electron Microscopy (SEM were used to evaluate the nanotube synthesis and show the particle morphology of the MgH2-TTNT composite, respectively. The Differential Scanning Calorimetry (DSC examination provided some evidence with the shifting of the peaks obtained when the amount of TTNT is increased. The hydrogen absorption/desorption kinetics tests showed that the TTNT nanotubes can enhance hydrogen sorption effectively and the total hydrogen capacity obtained was 6.5 wt. (%.

  11. Hydrogen dynamics in Na3AlH6: A combined density functional theory and quasielastic neutron scattering study

    DEFF Research Database (Denmark)

    Voss, Johannes; Shi, Qing; Jacobsen, Hjalte Sylvest


    Understanding the elusive catalytic role of titanium-based additives on the reversible hydrogenation of complex hydrides is an essential step toward developing hydrogen storage materials for the transport sector. Improved bulk diffusion of hydrogen is one of the proposed effects of doping sodium...... alanate with TiCl3, and here we study hydrogen dynamics in doped and undoped Na3AlH6 using a combination of density functional theory calculations and quasielastic neutron scattering. The hydrogen dynamics is found to be vacancy mediated and dominated by localized jump events, whereas long-range bulk...... diffusion requires significant activation. The fraction of mobile hydrogen is found to be small for both undoped and doped Na3AlH6, even at 350 K, and improved hydrogen diffusion as a result of bulk-substituted titanium is found to be unlikely. We also propose that previously detected low-temperature point...

  12. Retention of hydrogen isotopes and helium in nickel

    Energy Technology Data Exchange (ETDEWEB)

    Okada, Mitsumasa; Sato, Rikiya; Yamaguchi, Kenji; Yamawaki, Michio [Tokyo Univ., Tokai, Ibaraki (Japan). Nuclear Engineering Research Lab.


    In the present study, a thin foil of nickel was irradiated by H{sub 2}{sup +}, D{sub 2}{sup +} and He{sup +} to a fluence of 1.2-6.0x10{sup 20}/m{sup 2} using the TBTS (Tritium Beam Test System) apparatus. The thermal desorption spectroscopy (TDS) technique was employed to evaluate the total amount of retained hydrogen isotope and helium atoms in nickel. In the spectra, two peaks appeared at 440-585K and 720-735K for helium. Hydrogen isotopes irradiation after helium preirradiation were found to enhance the helium release and to decrease the peak temperatures. Helium irradiation after hydrogen isotopes preirradiation were found to enhance the helium release, but the peak temperature showed little difference from that without preirradiation. (author)

  13. Studying the Effect of Site-Specific Hydrophobicity and Polarization on Hydrogen Bond Energy of Protein Using a Polarizable Method. (United States)

    Ji, Chang G; Xiao, Xudong; Zhang, John Z H


    Quantification of backbone hydrogen bond energies in protein folding has remained elusive despite extensive theoretical and experimental investigations over the past 70 years. This is due to difficulties in experimental mutagenesis study as well as the lack of quantitatively reliable methods in theoretical calculation. Recent advance in experiment has enabled accurate measurement of site-specific backbone hydrogen bond energy in protein. In the present work, we developed an accurate and practical polarizable method to study site-specific hydrogen bond energies in the PIN WW domain. Excellent quantitative agreement between our calculated hydrogen bonding energy and recent experimental measurement is obtained. The direct comparison between theory and experiment helps uncover the microscopic mechanism of experimentally observed context dependent hydrogen bond contribution to protein stability in beta-sheet. In particular, our study reveals two effects that act in a cooperative manner to impact the strength of a hydrogen bond. One is the dynamic stability of the hydrogen bond determined by nearby solvent molecules, and the other is the polarization state of the hydrogen bond influenced by local electrostatic environment. The polar character of the hydrogen bond results in strong coupling between hydrophobic and polarization interactions in a cooperative manner. This nonadditive character in hydrogen bonding should help us better understand the microscopic mechanism in protein folding. Our study also investigated the possible structural effect of backbone amide to ester mutation which should be helpful to experimentalists using this technique in mutagenesis study.

  14. Fundamental studies on kinetic isotope effect (KIE) of hydrogen isotope fractionation in natural gas systems (United States)

    Ni, Y.; Ma, Q.; Ellis, G.S.; Dai, J.; Katz, B.; Zhang, S.; Tang, Y.


    Based on quantum chemistry calculations for normal octane homolytic cracking, a kinetic hydrogen isotope fractionation model for methane, ethane, and propane formation is proposed. The activation energy differences between D-substitute and non-substituted methane, ethane, and propane are 318.6, 281.7, and 280.2cal/mol, respectively. In order to determine the effect of the entropy contribution for hydrogen isotopic substitution, a transition state for ethane bond rupture was determined based on density function theory (DFT) calculations. The kinetic isotope effect (KIE) associated with bond rupture in D and H substituted ethane results in a frequency factor ratio of 1.07. Based on the proposed mathematical model of hydrogen isotope fractionation, one can potentially quantify natural gas thermal maturity from measured hydrogen isotope values. Calculated gas maturity values determined by the proposed mathematical model using ??D values in ethane from several basins in the world are in close agreement with similar predictions based on the ??13C composition of ethane. However, gas maturity values calculated from field data of methane and propane using both hydrogen and carbon kinetic isotopic models do not agree as closely. It is possible that ??D values in methane may be affected by microbial mixing and that propane values might be more susceptible to hydrogen exchange with water or to analytical errors. Although the model used in this study is quite preliminary, the results demonstrate that kinetic isotope fractionation effects in hydrogen may be useful in quantitative models of natural gas generation, and that ??D values in ethane might be more suitable for modeling than comparable values in methane and propane. ?? 2011 Elsevier Ltd.

  15. Hydrogen induced cold cracking studies on armour grade high strength, quenched and tempered steel weldments

    Energy Technology Data Exchange (ETDEWEB)

    Magudeeswaran, G.; Balasubramanian, V. [Centre for Materials Joining Research (CEMAJOR), Department of Manufacturing Engineering, Annamalai University, Annamalai Nagar 608 002, Tamil Nadu (India); Madhusudhan Reddy, G. [Metal Joining Section, Defence Metallurgical Research Laboratory (DMRL), Kanchanbagh (P.O.) Hyderabad 560 058 Andhra Pradesh (India)


    Quenched and tempered (Q and T) steels are prone to hydrogen induced cracking (HIC) in the heat affected zone after welding. The use of austenitic stainless steel (ASS) consumables to weld the above steel was the only available remedy because of higher solubility for hydrogen in austenitic phase. The use of stainless steel consumables for a non-stainless steel base metal is not economical. Hence, alternate consumables for welding Q and T steels and their vulnerability to HIC need to be explored. Recent studies proved that low hydrogen ferritic (LHF) steel consumables can be used to weld Q and T steels, which can give very low hydrogen levels in the weld deposits. In this investigation an attempt has been made to study the influence of welding consumables and welding processes on hydrogen induced cold cracking of armour grade Q and T steel welds by implant testing. Shielded metal arc welding (SMAW) and flux cored arc welding (FCAW) processes were used for making welds using ASS and LHF welding consumables. ASS welds made using FCAW process offered a higher resistance to HIC than all other welds considered in this investigation. (author)

  16. Development of methods for thermal desorption of iodine from carbon sorbent (United States)

    Shapovalova, E. A.; Hlopotov, R. A.


    The paper studies and proposes four circuits of thermal iodine desorption from coal, which excludes the use of chemical reagents. The method allows for the sublimation of iodine from coal, avoiding the stage of pre-concentration and crystallization of crude iodine-concentrate. The proposed solution allows carrying out the process of thermal desorption of iodine without unloading it from the reactor.

  17. An experimental study of the growth and hydrogen production of C. reinhardtii

    Energy Technology Data Exchange (ETDEWEB)

    Tamburic, B.; Burgess, S.; Nixon, P.J.; Hellgardt, K. [Imperial College London (United Kingdom)


    Some unicellular green algae, such as C. reinhardtii, have the ability to photosynthetically produce molecular hydrogen under anaerobic conditions. They offer a biological route to renewable, carbon-neutral hydrogen production from two of nature's most plentiful resources - sunlight and water. This process provides the additional benefit of carbon dioxide sequestration and the option of deriving valuable products from algal biomass. The growth of dense and healthy algal biomass is a prerequisite for efficient hydrogen production. This study investigates the growth of C. reinhardtii under different cyclic light regimes and at various continuous light intensities. Algal growth is characterised in terms of the cell count, chlorophyll content and optical density of the culture. The consumption of critical nutrients such as acetate and sulphate is measured by chromatography techniques. C. reinhardtii wild-type CC-124 strain is analysed in a 3 litre tubular flow photobioreactor featuring a large surface-to-volume ratio and excellent light penetration through the culture. Key parameters of the hydrogen production process are continuously monitored and controlled; these include pH, pO{sub 2}, optical density, temperature, agitation and light intensity. Gas phase hydrogen production is determined by mass spectrometry. (orig.)

  18. Synchrotron radiation photoemission study of metal overlayers on hydrogenated amorphous silicon at room temperature

    Energy Technology Data Exchange (ETDEWEB)

    Pi, J.


    In this dissertation, metals deposited on a hydrogenated amorphous silicon (a-Si:H) film at room temperature are studied. The purpose of this work is mainly understanding the electronic properties of the interface, using high-resolution synchrotron radiation photoemission techniques as a probe. Atomic hydrogen plays an important role in passivating dangling bonds of a-Si:H films, thus reducing the gap-state distribution. In addition, singly bonded hydrogen also reduces states at the top of the valence band which are now replaced by deeper Si-H bonding states. The interface is formed by evaporating metal on an a-Si:H film in successive accumulations at room temperature. Au, Ag, and Cr were chosen as the deposited metals. Undoped films were used as substrates. Since some unique features can be found in a-Si:H, such as surface enrichment of hydrogen diffused from the bulk and instability of the free surface, we do not expect the metals/a-Si:H interface to behave exactly as its crystalline counterpart. Metal deposits, at low coverages, are found to gather preferentially around regions deficient in hydrogen. As the thickness is increased, some Si atoms in those regions are likely to leave their sites to intermix with metal overlayers like Au and Cr. 129 refs., 30 figs.

  19. HGMS: Glasses and Nanocomposites for Hydrogen Storage.

    Energy Technology Data Exchange (ETDEWEB)

    Lipinska, Kris [PI; Hemmers, Oliver


    directly address any hydrogen storage technical barriers or targets in terms of numbers. Specifically, hydrogen sorption and desorption tests or kinetics measurements were not part of the project scope. However, the insights gained from these studies could help to answer fundamental questions necessary for considering glass-based materials as hydrogen storage media and could be applied indirectly towards the DOE hydrogen storage technical targets such as system weight and volume, system cost and energy density. Such questions are: Can specific macro-crystals, proven to attract hydrogen when in a macroscopic form (bulk), be nucleated in glass matrices as nanocrystals to create two-phased materials? What are suitable compositions that enable to synthetize glass-based, two-phase materials with nanocrystals that can attract hydrogen via surface or bulk interactions? What are the limits of controlling the microstructure of these materials, especially limits for nanocrystals density and size? Finally, from a technological point of view, the fabrication of glass-derived nanocomposites that we explore is a very simple, fast and inexpensive process that does not require costly or specialized equipment which is an important factor for practical applications.

  20. Hydrogen adsorption on Ru(001) studied by Scanning TunnelingMicroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Tatarkhanov, Mous; Rose, Franck; Fomin, Evgeny; Ogletree, D.Frank; Salmeron, Miquel


    The adsorption of hydrogen on Ru(001) was studied by scanning tunneling microscopy at temperatures around 50 K. Hydrogen was found to adsorb dissociatively forming different ordered structures as a function of coverage. In order of increasing coverage {theta} in monolayers (ML) these were ({radical}3 x {radical}3)r30{sup o} at {theta} = 0.3 ML; (2 x 1) at {theta} = 0.50 ML, (2 x 2)-3H at {theta} = 0.75, and (1 x 1) at {theta} = 1.00. Some of these structures were observed to coexist at intermediate coverage values. Close to saturation of 1 ML, H-vacancies (unoccupied three fold fcc hollow Ru sites) were observed either as single entities or forming transient aggregations. These vacancies diffuse and aggregate to form active sites for the dissociative adsorption of hydrogen.

  1. Improvement study for the dry-low-NOx hydrogen micromix combustion technology

    Directory of Open Access Journals (Sweden)

    A. Haj Ayed


    Full Text Available The dry-low-NOx (DLN micromix combustion principle is developed for the low emission combustion of hydrogen in an industrial gas turbine APU GTCP 36-300. The further decrease of NOx emissions along a wider operation range with pure hydrogen supports the introduction of the micromix technology to industrial applications. Experimental and numerical studies show the successful advance of the DLN micromix combustion to extended DLN operation range. The impact of the hydrogen fuel properties on the combustion principle and aerodynamic flame stabilization design laws, flow field, flame structure and emission characteristics is investigated by numerical analysis using an eddy dissipation concept combustion model and validated against experimental results.

  2. Exergetic Aspects of Hydrogen Energy Systems—The Case Study of a Fuel Cell Bus

    Directory of Open Access Journals (Sweden)

    Evanthia A. Nanaki


    Full Text Available Electrifying transportation is a promising approach to alleviate climate change issues arising from increased emissions. This study examines a system for the production of hydrogen using renewable energy sources as well as its use in buses. The electricity requirements for the production of hydrogen through the electrolysis of water, are covered by renewable energy sources. Fuel cells are being used to utilize hydrogen to power the bus. Exergy analysis for the system is carried out. Based on a steady-state model of the processes, exergy efficiencies are calculated for all subsystems. The subsystems with the highest proportion of irreversibility are identified and compared. It is shown that PV panel has exergetic efficiency of 12.74%, wind turbine of 45%, electrolysis of 67%, and fuel cells of 40%.

  3. Ternary Amides Containing Transition Metals for Hydrogen Storage: A Case Study with Alkali Metal Amidozincates. (United States)

    Cao, Hujun; Richter, Theresia M M; Pistidda, Claudio; Chaudhary, Anna-Lisa; Santoru, Antonio; Gizer, Gökhan; Niewa, Rainer; Chen, Ping; Klassen, Thomas; Dornheim, Martin


    The alkali metal amidozincates Li4 [Zn(NH2)4](NH2)2 and K2[Zn(NH2)4] were, to the best of our knowledge, studied for the first time as hydrogen storage media. Compared with the LiNH2-2 LiH system, both Li4 [Zn(NH2)4](NH2)2-12 LiH and K2[Zn(NH2)4]-8 LiH systems showed improved rehydrogenation performance, especially K2[Zn(NH2)4]-8 LiH, which can be fully hydrogenated within 30 s at approximately 230 °C. The absorption properties are stable upon cycling. This work shows that ternary amides containing transition metals have great potential as hydrogen storage materials. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Phase 1 feasibility study of an integrated hydrogen PEM fuel cell system. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Luczak, F.


    Evaluated in the report is the use of hydrogen fueled proton exchange membrane (PEM) fuel cells for devices requiring less than 15 kW. Metal hydrides were specifically analyzed as a method of storing hydrogen. There is a business and technical part to the study that were developed with feedback from each other. The business potential of a small PEM product is reviewed by examining the markets, projected sales, and required investment. The major technical and cost hurdles to a product are also reviewed including: the membrane and electrode assembly (M and EA), water transport plate (WTP), and the metal hydrides. It was concluded that the best potential stationary market for hydrogen PEM fuel cell less than 15 kW is for backup power use in telecommunications applications.

  5. Catalytic Hydrogenation of CO2 to Methanol: Study of Synergistic Effect on Adsorption Properties of CO2 and H2 in CuO/ZnO/ZrO2 System

    Directory of Open Access Journals (Sweden)

    Chunjie Huang


    Full Text Available A series of CuO/ZnO/ZrO2 (CZZ catalysts with different CuO/ZnO weight ratios have been synthesized by citrate method and tested in the catalytic hydrogenation of CO2 to methanol. Experimental results showed that the catalyst with the lowest CuO/ZnO weight ratio of 2/7 exhibited the best catalytic performance with a CO2 conversion of 32.9%, 45.8% methanol selectivity, and a process delivery of 193.9 gMeOH·kgcat−1·h−1. A synergetic effect is found by systematic temperature-programmed-desorption (TPD studies. Comparing with single and di-component systems, the interaction via different components in a CZZ system provides additional active sites to adsorb more H2 and CO2 in the low temperature range, resulting in higher weight time yield (WTY of methanol.

  6. Spiral Surface Growth without Desorption

    Energy Technology Data Exchange (ETDEWEB)

    Karma, A.; Plapp, M. [Department of Physics and Center for Interdisciplinary Research on Complex Systems, Northeastern University, Boston, Massachusetts 02115 (United States)


    Spiral surface growth is well understood in the limit where the step motion is controlled by the local supersaturation of adatoms near the spiral ridge. In epitaxial thin-film growth, however, spirals can form in a step-flow regime where desorption of adatoms is negligible and the ridge dynamics is governed by the nonlocal diffusion field of adatoms on the whole surface. We investigate this limit numerically using a phase-field formulation of the Burton-Cabrera-Frank model, as well as analytically. Quantitative predictions, which differ strikingly from those of the local limit, are made for the selected step spacing as a function of the deposition flux, as well as for the dependence of the relaxation time to steady-state growth on the screw dislocation density. {copyright} {ital 1998} {ital The American Physical Society }

  7. Structure and Reactions of Carbon and Hydrogen on Ru(0001): A Scanning Tunneling Microscopy Study

    Energy Technology Data Exchange (ETDEWEB)

    Shimizu, Tomoko K.; Mugarza, Aitor; Cerda, Jorge; Salmeron, Miquel


    The interaction between carbon and hydrogen atoms on a Ru(0001) surface was studied using scanning tunneling microscopy (STM), Density Functional Theory (DFT) and STM image calculations. Formation of CH species by reaction between adsorbed H and C was observed to occur readily at 100 K. When the coverage of H increased new complexes of the form CH+nH (n = 1, 2 and 3) were observed. These complexes, never observed before, might be precursors for further hydrogenation reactions. DFT analysis reveals that a considerable energy barrier exists for the CH+H {yields} CH{sub 2} reaction.

  8. Study of the application of hydrogen fuel to long-range subsonic transport aircraft, volume 2 (United States)

    Brewer, G. D.; Morris, R. E.; Lange, R. H.; Moore, J. W.


    The feasibility, practicability, and potential advantages/disadvantages of using liquid hydrogen as fuel in long range, subsonic transport aircraft of advanced design were studied. Both passenger and cargo-type aircraft were investigated. To provide a valid basis for comparison, conventional hydrocarbon (Jet A) fueled aircraft were designed to perform identical missions using the same advanced technology and meeting the same operational constraints. The liquid hydrogen and Jet A fueled aircraft were compared on the basis of weight, size, energy utilization, cost, noise, emissions, safety, and operational characteristics. A program of technology development was formulated.

  9. Acoustic emission monitoring of activation behavior of LaNi5 hydrogen storage alloy

    Directory of Open Access Journals (Sweden)

    Igor Maria De Rosa, Alessandro Dell'Era, Mauro Pasquali, Carlo Santulli and Fabrizio Sarasini


    Full Text Available The acoustic emission technique is proposed for assessing the irreversible phenomena occurring during hydrogen absorption/desorption cycling in LaNi5. In particular, we have studied, through a parametric analysis of in situ detected signals, the correlation between acoustic emission (AE parameters and the processes occurring during the activation of an intermetallic compound. Decreases in the number and amplitude of AE signals suggest that pulverization due to hydrogen loading involves progressively smaller volumes of material as the number of cycles increases. This conclusion is confirmed by electron microscopy observations and particle size distribution measurements.

  10. Neutron and high-pressure X-ray diffraction study of hydrogen-bonded ferroelectric rubidium hydrogen sulfate. (United States)

    Binns, Jack; McIntyre, Garry J; Parsons, Simon


    The pressure- and temperature-dependent phase transitions in the ferroelectric material rubidium hydrogen sulfate (RbHSO4) are investigated by a combination of neutron Laue diffraction and high-pressure X-ray diffraction. The observation of disordered O-atom positions in the hydrogen sulfate anions is in agreement with previous spectroscopic measurements in the literature. Contrary to the mechanism observed in other hydrogen-bonded ferroelectric materials, H-atom positions are well defined and ordered in the paraelectric phase. Under applied pressure RbHSO4 undergoes a ferroelectric transition before transforming to a third, high-pressure phase. The symmetry of this phase is revised to the centrosymmetric space group P21/c, resulting in the suppression of ferroelectricity at high pressure.

  11. A Computational and Theoretical Study of Conductance in Hydrogen-bonded Molecular Junctions (United States)

    Wimmer, Michael

    This thesis is devoted to the theoretical and computational study of electron transport in molecular junctions where one or more hydrogen bonds are involved in the process. While electron transport through covalent bonds has been extensively studied, in recent work the focus has been shifted towards hydrogen-bonded systems due to their ubiquitous presence in biological systems and their potential in forming nano-junctions between molecular electronic devices and biological systems. This analysis allows us to significantly expand our comprehension of the experimentally observed result that the inclusion of hydrogen bonding in a molecular junction significantly impacts its transport properties, a fact that has important implications for our understanding of transport through DNA, and nano-biological interfaces in general. In part of this work I have explored the implications of quasiresonant transport in short chains of weakly-bonded molecular junctions involving hydrogen bonds. I used theoretical and computational analysis to interpret recent experiments and explain the role of Fano resonances in the transmission properties of the junction. In a different direction, I have undertaken the study of the transversal conduction through nucleotide chains that involve a variable number of different hydrogen bonds, e.g. NH˙˙˙O, OH˙˙˙O, and NH˙˙˙N, which are the three most prevalent hydrogen bonds in biological systems and organic electronics. My effort here has focused on the analysis of electronic descriptors that allow a simplified conceptual and computational understanding of transport properties. Specifically, I have expanded our previous work where the molecular polarizability was used as a conductance descriptor to include the possibility of atomic and bond partitions of the molecular polarizability. This is important because it affords an alternative molecular description of conductance that is not based on the conventional view of molecular orbitals as

  12. Desorption of isopropyl alcohol from adsorbent with non-thermal plasma. (United States)

    Shiau, Chen Han; Pan, Kuan Lun; Yu, Sheng Jen; Yan, Shaw Yi; Chang, Moo Been


    Effective desorption of isopropyl alcohol (IPA) from adsorbents with non-thermal plasma is developed. In this system, IPA is effectively adsorbed with activated carbon while dielectric barrier discharge is applied to replace the conventional thermal desorption process to achieve good desorption efficiency, making the treatment equipment smaller in size. Various adsorbents including molecular sieves and activated carbon are evaluated for IPA adsorption capacity. The results indicate that BAC has the highest IPA adsorption capacity (280.31 mg IPA/g) under the operating conditions of room temperature, IPA of 400 ppm, and residence time of 0.283 s among 5 adsorbents tested. For the plasma desorption process, the IPA selectivity of 89% is achieved with BAC as N2 is used as desorbing gas. In addition, as air or O2 is used as desorbing gas, the IPA desorption concentration is reduced, because air and O2 plasmas generate active species to oxidize IPA to form acetone, CO2, and even CO. Furthermore, the results of the durability test indicate that the amount of IPA desorbed increases with increasing desorption times and plasma desorption process has a higher energy efficiency if compared with thermal desorption. Overall, this study indicates that non-thermal plasma is a viable process for removing VOCs to regenerate adsorbent.

  13. Equilibrium, hysteresis and kinetics of cadmium desorption from sodium-feldspar using rhamnolipid biosurfactant. (United States)

    Aşçi, Yeliz; Açikel, Unsal; Açikel, Yeşim Sağ


    In this study, the sorption/desorption equilibruim and the desorption kinetics of Cd by rhamnolipid biosurfactant from Na-feldspar as a soil component were investigated. The linear, Langmuir and Freundlich isotherms adequately fitted the equilibrium sorption data with regression coefficients ranging from 0.9836 - 0.9879. However, both the sorption/desorption equilibria were well characterized by the Freundlich model. The extent of hysteresis was quantified based on the differences obtained from sorption and desorption isotherms regarding the quantity of Cd(II) sorbed, the Freundlich exponent, concentration-dependent metal distribution coefficients, and the irreversibility index based on the metal distribution coefficient. The kinetics of desorption of Cd from Na-feldspar was investigated using 77 mM rhamnolipid and at pH 6.8. The first-order, an empirical first-order desorption model (two-coefficient), Lagergren-pseudo-first-order, pseudo-second-order, Elovich and modified Freundlich models were used to describe the kinetic data to estimate the rate constants. To determine the rate-controlling step, the intra-particle diffusion model was also applied to the desorption process. The desorption kinetics of Cd(II) on Na-feldspar was represented better by the pseudo-second-order, Elovich and modified Freundlich equations with correlation coefficients ranging from 0.9941- 0.9982 than by first-order equations. The rate-controlling stage was suggested to be mainly the surface reaction mechanism.

  14. Numerical study of microstructural evolution in low alloy Cr-Mo steels during hydrogen attack

    NARCIS (Netherlands)

    Schlogl, SM; Van der Giessen, E; Moody, NR; Thompson, AW; Ricker, RE; Was, GS; Jones, RH


    Hydrogen attack is a material degradation process which involves partial dissolution of the microstructure in favor of the growth of methane filled cavities. Two numerical models are discussed to study this multi-physics process: a simple one-dimensional model and the start of a more sophisticated

  15. A Kinetic Study of a Homodienyl-[1,5]-Hydrogen Shift in a Vinylaziridine

    DEFF Research Database (Denmark)

    Tanner, David Ackland; Hussenius, Anita; Somfai, Peter


    The thermal rearrangement of an N-substituted vinylaziridine to the corresponding Z-allylic amine, i.e. a homodienyl-[1,5]-hydrogen shift was studied at various temperatures in the reange 40 90 oC, and NMR spectroscopy was used to follow the reactiuon. The activation enthalpiies and entropies mea...

  16. Crotonaldehyde hydrogenation on Rh/TiO2 catalysts. In situ DRIFTS studies

    NARCIS (Netherlands)

    Reyes, P.; Aguirre, M. del C.; Melian Cabrera, Ignacio; Lopez Granados, M.; Fierro, J.L.G.


    The surface and catalytic properties in the vapor-phase hydrogenation of crotonaldehyde on Rh/TiO2 has been studied. It was found that a partial reduction of the support produces a surface decoration of the metal component. Thus, interfacial sites are created, which are responsible of an increase in

  17. Numerical simulation study of fracturing wells for shale gas with gas–water two-phase flow system under desorption and diffusion conditions

    Directory of Open Access Journals (Sweden)

    Jinzhou Zhao


    Full Text Available Hydraulic fracturing is an essential technology in developing shale gas reservoirs, not to mention, accurate prediction of productivity in fractured shale gas wells is the foundation of an efficient development in shale gas reservoirs. This paper establishes a gas–water two-phase flow percolation mathematical model by a determined numerical simulation and calculation method under desorption and diffusion conditions. By means of simulating for a post-frac performance of the shale gas reservoir, this paper devotes to a quantitative analysis the impact of fracture parameters, physical parameters, and desorption–diffusion parameters. The outcome of this research indicates that hydraulic fracturing can improve single well production and it's an effective measure in the development of shale gas. The conductivity of hydraulic fractures and the permeability of natural fractures are the main influences on shale gas production. The higher these factors are, the higher the gas and water productions are. In comparison, the matrix permeability and diffusion coefficients have minimal influences on production.

  18. Gamma-Fe2O3 nanospindles for environmental remediation: a study on the adsorption and desorption characteristics of acridine orange and direct red dyes. (United States)

    Chaudhary, Ganga Ram; Saharan, Priya; Umar, Ahmad; Mehta, S K; Mor, Suman


    In this paper, the adsorption and desorption characteristics of two harmful dyes, i.e., acridine orange (AO; cationic dye) and direct red 81 (DR; anionic dye) from aqueous solutions onto gamma-Fe2O3 nanospindles have been investigated. The nanospindles were synthesized by facile chemical precipitation method and characterized in detail in terms of their morphological, compositional and optical properties. Batch mode experiments were conducted to examine the adsorption process by investigating several factors such as effect of pH, amount of adsorbent dose, and effect of dye concentrations. The experimental results indicated that the maximum adsorption capacity occurred at pH = 6.0 for AO and at pH = 4.0 for DR, respectively with 0.03 gm of adsorbent. Langmuir, Freundlich, Temkin, and Dubinin-Radushkevich isotherm models have been used to evaluate the ongoing adsorption. Kinetic parameters for the adsorption have also been applied. Moreover, the gamma-Fe2O3 nanospindles and the adsorbed dyes were desorbed with good performance and could be reused to absorb the dyes again.

  19. Hydrogen storage in polymer-functionalized Pd-decorated single wall carbon nanotubes. (United States)

    Vermisoglou, E C; Labropoulos, A; Romanos, G E; Kouvelos, E; Papageorgiou, S; Karanikolos, G N; Katsaros, F; Kanellopoulos, N K


    Palladium is usually supported on porous materials in the form of nanoparticles. The hydrogen storage capacity of such a system is usually much higher than the separated capacity of the metal (approximately 0.7 H/Pd) and the support. Pd nanoparticles provide a source of hydrogen atoms by dissociation. The atomic hydrogen spills over from the Pd structure to the support via surface diffusion and this phenomenon is known as hydrogen spillover. In this study commercial SWNTs were dispersed in PEG 200 solution. Then the precursor PdCl2 in PEG 200 was added and the whole left to react under stirring with reflux at 200 degrees C for 1 h. Succeeding washings with ethanol and centrifugation followed for several times and finally the sample was dried at 60 degrees C. Through this procedure a 3 wt% Pd loading was achieved whereas the TEM derived nanoparticle size distribution indicated a 50% percentage of Pd nanoparticles with diameter less than 8 nm. Hydrogen isotherms up to 2 MPa were carried out with the gravimetric method. The defined storage capacity of 1.2 wt% at 0.2 MPa was quite satisfactory. However, a 0.2 wt% portion of this storage capacity was attributed to the formation of water molecules through reaction of H atoms with the dissociatively adsorbed oxygen atoms on the Pd nanoparticles. This conclusion was educed from a series of thermal desorption experiments following the H2 adsorption/desorption cycles and regeneration. Through this set of experiments several other important parameters were defined as the temperature for complete hydrogen desorption and the optimum conditions for PEG removal.

  20. Strong and weak hydrogen bonds in protein-ligand complexes of kinases: a comparative study. (United States)

    Panigrahi, Sunil K


    Strong and weak hydrogen bonds between protein and ligand are analyzed in a group of 233 X-ray crystal structures of the kinase family. These kinases are from both eukaryotic and prokaryotic organisms. The dataset comprises of 44 sub-families, out of which 35 are of human origin and the rest belong to other organisms. Interaction analysis was carried out in the active sites, defined here as a sphere of 10 A radius around the ligand. A majority of the interactions are observed between the main chain of the protein and the ligand atoms. As a donor, the ligand frequently interacts with amino acid residues like Leu, Glu and His. As an acceptor, the ligand interacts often with Gly, and Leu. Strong hydrogen bonds N-H...O, O-H...O, N-H...N and weak bonds C-H...O, C-H...N are common between the protein and ligand. The hydrogen bond donor capacity of Gly in N-H...O and C-H...O interactions is noteworthy. Similarly, the acceptor capacity of main chain Glu is ubiquitous in several kinase sub-families. Hydrogen bonds between protein and ligand form characteristic hydrogen bond patterns (supramolecular synthons). These synthon patterns are unique to each sub-family. The synthon locations are conserved across sub-families due to a higher percentage of conserved sequences in the active sites. The nature of active site water molecules was studied through a novel classification scheme, based on the extent of exposure of water molecules. Water which is least exposed usually participates in hydrogen bond formation with the ligand. These findings will help structural biologists, crystallographers and medicinal chemists to design better kinase inhibitors.

  1. A design study of hydrogen isotope separation system for ITER-FEAT

    Energy Technology Data Exchange (ETDEWEB)

    Iwai, Yasunori; Yamanishi, Toshihiko; Nishi, Masataka [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment


    Preliminary design study of the hydrogen isotope separation system (ISS) for the fuel cycle of the ITER-FEAT, a fusion experimental reactor, was carried out based on the substantial reduction of hydrogen flow to the ISS resulting from the design study for scale reduction of the formerly-designed ITER. Three feed streams (plasma exhaust gas stream, streams from the water detritiation system and that from the neutral beam injectors) are fed to the ISS, and three product streams (high purity tritium gas, high purity deuterium gas and hydrogen gas) are made in it by the method of cryogenic distillation. In this study, an original four-column cascade was proposed to the ISS cryogenic distillation column system considering simplification and the operation scenario of the ITER-FEAT. Substantial reduction of tritium inventory in the ISS was found to be possible in the progress of investigation concerning of the corresponding flow rate of tritium product stream (T>90 %) for pellet injector which depends upon the operation condition. And it was found that tritium concentration in the released hydrogen stream into environment from the ISS could easily fluctuate with current design of column arrangement due to the small disturbance in mass flow balance in the ISS. To solve this problem, two-column system for treatment of this flow was proposed. (author)

  2. Experimental study of hydrogen as a fuel additive in internal combustion engines

    Energy Technology Data Exchange (ETDEWEB)

    Saanum, Inge


    Combustion of hydrocarbons in internal combustion engines results in emissions that can be harmful both to human health and to the environment. Although the engine technology is improving, the emissions of NO{sub x}, PM and UHC are still challenging. Besides, the overall consumption of fossil fuel and hence the emissions of CO{sub 2} are increasing because of the increasing number of vehicles. This has lead to a focus on finding alternative fuels and alternative technologies that may result in lower emissions of harmful gases and lower CO{sub 2} emissions. This thesis treats various topics that are relevant when using blends of fuels in different internal combustion engine technologies, with a particular focus on using hydrogen as a fuel additive. The topics addressed are especially the ones that impact the environment, such as emissions of harmful gases and thermal efficiency (fuel consumption). The thesis is based on experimental work performed at four different test rigs: 1. A dynamic combustion rig with optical access to the combustion chamber where spark ignited premixed combustion could be studied by means of a Schlieren optical setup and a high speed video camera. 2. A spark ignition natural gas engine rig with an optional exhaust gas recycling system. 3. A 1-cylinder diesel engine prepared for homogeneous charge compression ignition combustion. 4. A 6-cylinder standard diesel engine The engine rigs were equipped with cylinder pressure sensors, engine dynamometers, exhaust gas analyzers etc. to enable analyses of the effects of different fuels. The effect of hydrogen blended with methane and natural gas in spark ignited premixed combustion was investigated in the dynamic combustion rig and in a natural gas engine. In the dynamic combustion rig, the effect of hydrogen added to methane on the flame speed and the flame structure was investigated at elevated pressure and temperature. A considerable increase in the flame speed was observed when adding 30 vol

  3. Dielectric relaxation and hydrogen bonding studies of 1, 3 ...

    Indian Academy of Sciences (India)

    propanediol, 1,4-dioxane and their mixtures have been studied using time domain reflectometry (TDR). The excess permittivity, excess inverse relaxation time and Kirkwood correlation factor have also been determined at various concentrations of ...

  4. First-principles study of the interactions of hydrogen with low-index surfaces of PdCu ordered alloy

    Directory of Open Access Journals (Sweden)

    Min Tang


    Full Text Available PdCu catalysts play a key role in several hydrogen-involved processes. Among these reactions, the interaction of hydrogen with PdCu essentially determines the catalytic performance. However, the response of PdCu to surrounding hydrogen has been poorly investigated, especially for specific facets of PdCu at different environment. In this work, taking temperature and hydrogen pressure into account, we studied the hydrogen-surface interactions for four low-index surfaces of PdCu through first-principles calculations. It was found that H-PdCu adsorption strong relies on the facets, hydrogen coverage, and reaction environment (temperature and H-pressure. Our work highlights the importance of the environment on the nature of catalyst surfaces and reactions and offers a plausible way to investigate the interactions between gas and the surfaces of nanocatalysts in real reactions.

  5. Study of hydrogen in coals, polymers, oxides, and muscle water by nuclear magnetic resonance; extension of solid-state high-resolution techniques. [Hydrogen molybdenum bronze

    Energy Technology Data Exchange (ETDEWEB)

    Ryan, L.M.


    Nuclear magnetic resonance (NMR) spectroscopy has been an important analytical and physical research tool for several decades. One area of NMR which has undergone considerable development in recent years is high resolution NMR of solids. In particular, high resolution solid state /sup 13/C NMR spectra exhibiting features similar to those observed in liquids are currently achievable using sophisticated pulse techniques. The work described in this thesis develops analogous methods for high resolution /sup 1/H NMR of rigid solids. Applications include characterization of hydrogen aromaticities in fossil fuels, and studies of hydrogen in oxides and bound water in muscle.

  6. Hydrogen Mobility in Disordered Metals Studied by $\\mu$SR

    CERN Multimedia


    A few studies of the behaviour of positive muons in metal hydrides have been made during the last three years under the code SC76, although this code is intended primarily for ``diffusion and trapping of positive muons`` in pure or very weakly doped metals. It has been shown in these studies that $\\mu$SR can provide important information even in concentrated hydrides like $ NbH _{,} _{0},7 - _{0} _{,} _{9} $ and $ Zr V _{2} H _{2} _{m}inus _{3} $ especially concerning mutual $\\mu

  7. Surface Magnetism of Cobalt Nanoislands Controlled by Atomic Hydrogen. (United States)

    Park, Jewook; Park, Changwon; Yoon, Mina; Li, An-Ping


    Controlling the spin states of the surface and interface is key to spintronic applications of magnetic materials. Here, we report the evolution of surface magnetism of Co nanoislands on Cu(111) upon hydrogen adsorption and desorption with the hope of realizing reversible control of spin-dependent tunneling. Spin-polarized scanning tunneling microscopy reveals three types of hydrogen-induced surface superstructures, 1H-(2 × 2), 2H-(2 × 2), and 6H-(3 × 3), with increasing H coverage. The prominent magnetic surface states of Co, while being preserved at low H coverage, become suppressed as the H coverage level increases, which can then be recovered by H desorption. First-principles calculations reveal the origin of the observed magnetic surface states by capturing the asymmetry between the spin-polarized surface states and identify the role of hydrogen in controlling the magnetic states. Our study offers new insights into the chemical control of magnetism in low-dimensional systems.

  8. Copper desorption from Gelidium algal biomass. (United States)

    Vilar, Vítor J P; Botelho, Cidália M S; Boaventura, Rui A R


    Desorption of divalent copper from marine algae Gelidium sesquipedale, an algal waste (from agar extraction industry) and a composite material (the algal waste immobilized in polyacrylonitrile) was studied in a batch system. Copper ions were first adsorbed until saturation and then desorbed by HNO(3) and Na(2)EDTA solutions. Elution efficiency using HNO(3) increases as pH decreases. At pH=1, for a solid to liquid ratio S/L=4gl(-1), elution efficiency was 97%, 95% and 88%, the stoichiometric coefficient for the ionic exchange, 0.70+/-0.02, 0.73+/-0.05 and 0.76+/-0.06 and the selectivity coefficient, 0.93+/-0.07, 1.0+/-0.3 and 1.1+/-0.3, respectively, for algae Gelidium, algal waste and composite material. Complexation of copper ions by EDTA occurs in a molar proportion of 1:1 and the elution efficiency increases with EDTA concentration. For concentrations of 1.4, 0.88 and 0.57 mmoll(-1), the elution efficiency for S/L=4gl(-1), was 91%, 86% and 78%, respectively, for algae Gelidium, algal waste and composite material. The S/L ratio, in the range 1-20gl(-1), has little influence on copper recovery by using 0.1M HNO(3). Desorption kinetics was very fast for all biosorbents. Kinetic data using HNO(3) as eluant were well described by the mass transfer model, considering the average metal concentration in the solid phase and the equilibrium relationship given by the mass action law. The homogeneous diffusion coefficient varied between 1.0 x 10(-7)cm(2)s(-1) for algae Gelidium and 3.0 x 10(-7)cm(2)s(-1) for the composite material.

  9. An Isotope Study of Hydrogenation of poly-Si/SiOx Passivated Contacts for Si Solar Cells: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Schnabel, Manuel; Nemeth, William; van de Loo, Bas, W.H.; Macco, Bart; Kessels, Wilhelmus, M.M.; Stradins, Paul; Young, David, L.


    For many years, the record Si solar cell efficiency stood at 25.0%. Only recently have several companies and institutes managed to produce more efficient cells, using passivated contacts of made doped poly-Si or a-Si:H and a passivating intrinsic interlayer in all cases. Common to these designs is the need to passivate the layer stack with hydrogen. In this contribution, we perform a systematic study of passivated contact passivation by hydrogen, using poly-Si/SiOx passivated contacts on n-Cz-Si, and ALD Al2O3 followed by a forming gas anneal (FGA) as the hydrogen source. We study p-type and n-type passivated contacts with implied Voc exceeding 690 and 720 mV, respectively, and perform either the ALD step or the FGA with deuterium instead of hydrogen in order to separate the two processes via SIMS. By examining the deuterium concentration at the SiOx in both types of samples, we demonstrate that the FGA supplies negligible hydrogen species to the SiOx, regardless of whether the FGA is hydrogenated or deuterated. Instead, it supplies the thermal energy needed for hydrogen species in the Al2O3 to diffuse there. Furthermore, the concentration of hydrogen species at the SiOx can saturate while implied Voc continues to increase, showing that the energy from the FGA is also required for hydrogen species already at the SiOx to find recombination-active defects to passivate.

  10. Hydrogen-Trapping Mechanisms in Nanostructured Steels (United States)

    Szost, B. A.; Vegter, R. H.; Rivera-Díaz-del-Castillo, Pedro E. J.


    Nanoprecipitation-hardened martensitic bearing steels (100Cr6) and carbide-free nanobainitic steels (superbainite) are examined. The nature of the hydrogen traps present in both is determined via the melt extraction and thermal desorption analysis techniques. It is demonstrated that 100Cr6 can admit large amounts of hydrogen, which is loosely bound to dislocations around room temperature; however, with the precipitation of fine coherent vanadium carbide traps, hydrogen can be immobilized. In the case of carbide-free nanostructured bainite, retained austenite/bainite interfaces act as hydrogen traps, while concomitantly retained austenite limits hydrogen absorption. In nanostructured steels where active hydrogen traps are present, it is shown that the total hydrogen absorbed is proportional to the trapped hydrogen, indicating that melt extraction may be employed to quantify trapping capacity.

  11. Hydrogen diffusion in potassium intercalated graphite studied by quasielastic neutron scattering (United States)

    Purewal, Justin; Keith, J. Brandon; Ahn, Channing C.; Brown, Craig M.; Tyagi, Madhusudan; Fultz, Brent


    The graphite intercalation compound KC24 adsorbs hydrogen gas at low temperatures up to a maximum stoichiometry of KC24(H2)2, with a differential enthalpy of adsorption of approximately -9 kJ mol-1. The hydrogen molecules and potassium atoms form a two-dimensional condensed phase between the graphite layers. Steric barriers and strong adsorption potentials are expected to strongly hinder hydrogen diffusion within the host KC24 structure. In this study, self-diffusion in a KC24(H2)0.5 sample is measured experimentally by quasielastic neutron scattering and compared to values from molecular dynamics simulations. Self-diffusion coefficients are determined by fits of the experimental spectra to a honeycomb net diffusion model and found to agree well with the simulated values. The experimental H2 diffusion coefficients in KC24 vary from 3.6 × 10-9 m2 s-1 at 80 K to 8.5 × 10-9 m2 s-1 at 110 K. The measured diffusivities are roughly an order of magnitude lower that those observed on carbon adsorbents, but compare well with the rate of hydrogen self-diffusion in molecular sieve zeolites.

  12. An Experimental Study of Laboratory Hybrid Power System with the Hydrogen Technologies

    Directory of Open Access Journals (Sweden)

    Daniel Minarik


    Full Text Available This paper presents very small laboratory hybrid photovoltaic-hydrogen power system. The system was primarily assembled to verify the operability of the control algorithms and practical deployment of available commercial hydrogen technologies that are directly usable for storage of electricity produced from renewable energy sources in a small island system. This energetic system was installed and tested in Laboratory of fuel cells that is located in the university campus of VSB-Technical University of Ostrava. The energetic system consists of several basic components: a photovoltaic field, accumulators bank, water commercial electrolyzer and compact fuel cell system. The weather conditions recorded in two different weeks as model weather and solar conditions are used as case studies to test the energetic system and the results for two different cases are compared each other. The results show and illustrate selected behaviour curves of the power system and also average energy storage efficiency for accumulation subsystem based on hydrogen technologies or at the energetic system embedded components. On the basis of real measurement and its evaluation the ideal parameters of the photovoltaic field were calculated as well as the hydrogen technologies for supposed purpose and the power requirements.

  13. A comparative study for Hydrogen storage in metal decorated graphyne nanotubes and graphyne monolayers

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Jinlian [Department of Physics, Xiangtan University, Xiangtan, Hunan 411105 (China); Guo, Yanhua [College of Materials Science and Engineering, Nanjing Tech University, Nanjing 210009 (China); Zhang, Yun; Tang, Yingru [Department of Physics, Xiangtan University, Xiangtan, Hunan 411105 (China); Cao, Juexian, E-mail: [Department of Physics, Xiangtan University, Xiangtan, Hunan 411105 (China); Beijing Computational Science Research Center, Beijing 100084 (China)


    A comparative study for hydrogen storage in metal decorated graphyne nanotubes and graphyne monolayers has been investigated within the framework of first-principle calculations. Our results show that the binding energies of Li, Ca, Sc, Ti on graphyne nanotubes are stronger than that on graphyne monolayers. Such strong binding would prevent the formation of metal clusters on graphyne nanotubes. From the charge transfer and partial density of states, it is found that the curvature effect of nanotubes plays an important role for the strong binding strength of metal on graphyne nanotubes. And the hydrogen storage capacity is 4.82 wt%, 5.08 wt%, 4.88 wt%, 4.76 wt% for Li, Ca, Sc, Ti decorated graphyne nanotubes that promise a potential material for storing hydrogen. - Graphical abstract: Metal atoms (Li, Ca, Sc and Ti) can strongly bind to graphyne nanotubes to avoid the formation of metal clusters, and a capacity of Ca@graphyne nanotube is 5.08 wt% which is close to the requirement of DOE in 2015. Twenty-four hydrogen molecules absorb to Ti-decorated graphyne nanotube. - Highlights: • The binding strength for metal on graphyne nanotubes is much stronger than that on γ-graphyne monolayer. • Metal atoms can strongly bind to the curving triangle acetylenes rings to avoid the formation of metal clusters. • A capacity of Ca@graphyne nanotube is 5.08 wt% which is close to the requirement of DOE in 2015.

  14. Engineering Analysis Studies for Preliminary Design of Lightweight Cryogenic Hydrogen Tanks in UAV Applications (United States)

    Sullivan, Roy M.; Palko, Joseph L.; Tornabene, Robert T.; Bednarcyk, Brett A.; Powers, Lynn M.; Mital, Subodh K.; Smith, Lizalyn M.; Wang, Xiao-Yen J.; Hunter, James E.


    A series of engineering analysis studies were conducted to investigate the potential application of nanoclay-enhanced graphite/epoxy composites and polymer cross-linked silica aerogels in cryogenic hydrogen storage tank designs. This assessment focused on the application of these materials in spherical tank designs for unmanned aeronautic vehicles with mission durations of 14 days. Two cryogenic hydrogen tank design concepts were considered: a vacuum-jacketed design and a sandwiched construction with an aerogel insulating core. Analyses included thermal and structural analyses of the tank designs as well as an analysis of hydrogen diffusion to specify the material permeability requirements. The analyses also provided material property targets for the continued development of cross-linked aerogels and nanoclay-enhanced graphite/epoxy composites for cryogenic storage tank applications. The results reveal that a sandwiched construction with an aerogel core is not a viable design solution for a 14-day mission. A vacuum-jacketed design approach was shown to be far superior to an aerogel. Aerogel insulation may be feasible for shorter duration missions. The results also reveal that the application of nanoclay-enhanced graphite/epoxy should be limited to the construction of outer tanks in a vacuum-jacketed design, since a graphite/epoxy inner tank does not provide a significant weight savings over aluminum and since the ability of nanoclay-enhanced graphite/epoxy to limit hydrogen permeation is still in question.

  15. Hydrogenation of acetylene on Si(100)-(2×1) with atomic hydrogen: evidence for quasi Eley Rideal chemistry (United States)

    Yi, S. I.; Weinberg, W. H.


    The adsorption of atomic hydrogen on the Si(100)-(2×1) surface with pre-adsorbed acetylene has been studied. For exposures of atomic hydrogen less than 2 L, the clean Si dimers without coadsorbed acetylene react to form Si monohydride. With an exposure of 5 to 10 L of atomic hydrogen, acetylene-occupied Si dimers as well as the acetylene itself also react to form Si monohydride and ethylene, respectively. At much higher exposures the formation of ethyl and Si dihydride is observed. This sequence of reaction events is discussed within the context of a quasi Eley-Rideal reaction of atomic hydrogen with the surface species, i.e. the radical atomic hydrogen has a finite diffusion length on the surface prior to reaction or desorption. A modified Kisliuk adsorption model has been employed successfully to describe the rates of Si monohydride and ethylene formation at a surface temperature of 150 K as a function of both the initial acetylene coverage and the post-exposure of atomic hydrogen.

  16. Infrared study on hydrogen chloride complexed with allene. (United States)

    Chevalier, Michele; Broquier, Michel; Brenner, Valerie


    The first rotationally resolved observation of the infrared (IR) spectrum of the molecular complex C(3)H(4)-HCl in gas phase is reported. New IR spectra have been recorded at high resolution by means of a slit jet. Rotational constants and vibrational frequencies have been obtained from these spectra. These data are presented and compared with high level ab initio calculations (CCSD(T)/cc-pVTZ). The results obtained in this study are compared with those on acetylene and ethene-HCl complexes. We observe a broadening of the lines interpreted as a decrease of the lifetime of the excited vibrational state with the size of the partner of complexation and also a correlation between the vibrational shift of the H-Cl stretching mode and the proton affinity of the acceptor molecule.

  17. Infrared study on hydrogen chloride complexed with allene (United States)

    Chevalier, Michele; Broquier, Michel; Brenner, Valerie


    The first rotationally resolved observation of the infrared (IR) spectrum of the molecular complex C3H4-HCl in gas phase is reported. New IR spectra have been recorded at high resolution by means of a slit jet. Rotational constants and vibrational frequencies have been obtained from these spectra. These data are presented and compared with high level ab initio calculations (CCSD(T)/cc-pVTZ). The results obtained in this study are compared with those on acetylene and ethene-HCl complexes. We observe a broadening of the lines interpreted as a decrease of the lifetime of the excited vibrational state with the size of the partner of complexation and also a correlation between the vibrational shift of the H-Cl stretching mode and the proton affinity of the acceptor molecule.

  18. Investigations into ultraviolet matrix-assisted laser desorption

    Energy Technology Data Exchange (ETDEWEB)

    Heise, Theodore W. [Iowa State Univ., Ames, IA (United States)


    Matrix-assisted laser desorption (MALD) is a technique for converting large biomolecules into gas phase ions. Some characteristics of the commonly used uv matrices are determined. Solubilities in methanol range from 0.1 to 0.5 M. Solid phase absorption spectra are found to be similar to solution, but slightly red-shifted. Acoustic and quartz crystal microbalance signals are investigated as possible means of uv-MALD quantitation. Evidence for the existence of desorption thresholds is presented. Threshold values are determined to be in the range of 2 to 3 MW/cm2. A transient imaging technique based on laser-excited fluorescence for monitoring MALD plumes is described. Sensitivity is well within the levels required for studying matrix-assisted laser desorption, where analyte concentrations are significantly lower than those in conventional laser desorption. Results showing the effect of film morphology, particularly film thickness, on plume dynamics are presented. In particular, MALD plumes from thicker films tend to exhibit higher axial velocities. Fluorescent labeling of protein and of DNA is used to allow imaging of their uv-MALD generated plumes. Integrated concentrations are available with respect to time, making it possible to assess the rate of fragmentation. The spatial and temporal distributions are important for the design of secondary ionization schemes to enhance ion yields and for the optimization of ion collection in time-of-flight MS instruments to maximize resolution. Such information could also provide insight into whether ionization is closely associated with the desorption step or whether it is a result of subsequent collisions with the matrix gas (e.g., proton transfer). Although the present study involves plumes in a normal atmosphere, adaptation to measurements in vacuum (e.g., inside a mass spectrometer) should be straightforward.

  19. Co2 desorption from glycerol for reusable absorbent (United States)

    Mindaryani, Aswati; Budhijanto, Wiratni; Narendratama, Roberto Delta


    Increasing demand of energy forces human to develop new energy sources. Biogas comes as a reliable option of sustainable energy fulfilment. Biogas consists of methane and some impurities such as CO2 and H2S. CO2 removal from biogas guarantees an elevation of biogas heating value. CO2 removal can be achieved by integrated absorption-desorption process using certain absorbent. Regeneration of absorbent is a necessity to recover CO2 absorption capability of used absorbent. This paper focuses on the study of CO2 desorption from glycerol absorbent using N2 as stripping gas. Effect of desorption temperature and N2 flow rate is studied. Three neck flask equipped with water bath is filled with 750 mL of glycerol. Waterbath temperature is set at 40°C. Absorption starts with flowing 1 LPM gas mixture of 40% CO2 to absorbent through sparger. CO2 concentration of outlet gas is analyzed using gas chromatograph every 10 seconds. Gas flow is stopped when outlet CO2 concentration reaches inlet concentration. Desorption process is conducted as follows, 0.1 LPM nitrogen is flowed through sparger to absorber. Samples of outlet gas are taken at several time. Samples are analyzed with gas chromatograph. The same experiments are conducted for temperature variation of 60°C and 80°C and nitrogen flow rate variation of 0.2 LPM and 0.3 LPM. The model of batch desorption process by gas stripping is developed. Mass transfer coefficient was determined by curve fitting. Result shows a noticeable increase of desorbed CO2 with increasing of temperature and N2 flow rate.

  20. Doped Sodium Aluminum Hydride: Fundamental Studies and Practical Development of a Promising New Hydrogen Storage Material (United States)

    Jensen, Craig


    In 1997, Bogdanovic and Schwickardi reported that the elimination of hydrogen from solid NaAlH4 is markedly accelerated and rendered reversible under moderate conditions upon mixing the hydride with a few mole percent of selected transition metal complexes. We found that doping the hydride through an alternative, mechanical milling method leads to considerable improvements in the practical hydrogen cycling performance of the hydride. It now appears that a variation of the doped hydride could possibly be developed as a viable means for the onboard storage of hydrogen. However, no dopant precursors have been found that give a greater kinetic enhancement than those cataloged in Bogdanovic's original, 1995 patent. Similarly, only the sodium and mixed sodium, lithium salts of the alanates have been found undergo largely reversible dehydrogenation under moderate conditions upon doping. This lack of progress is surprising in view of the recent "gold rush" flurry of activity that has been direct towards the development of alanates as practical onboard hydrogen carriers. Clearly, these efforts have been handicapped by a lack of understanding of the nature and mechanism of action the dopants. We have therefore initiated efforts to elucidate the fundamental basis of the remarkable hydrogen storage properties of this material. Our efforts have pointed to a model of the material in which the dopants are substituted into the bulk hydride lattice. A detailed version of this model has emerged from our recent infra red, Raman, and electron paramagnetic resonance spectroscopic studies as well as neutron diffraction, inelastic neutron scattering, and kinetic investigations of the doped hydride. The results of these studies will be presented and discussed in terms of their relationship to our "substitutional" model of the doped hydride.

  1. Study of the high temperature characteristics of hydrogen storage alloys

    CERN Document Server

    Rong, Li; Shaoxiong, Zhou; Yan, Qi; 10.1016/j.jallcom.2004.07.006


    In this work, the phase structure of as-cast and melt-spun (MmY)/sub 1/(NiCoMnAl)/sub 5/ alloys (the content of yttrium is 0-2.5wt.%) and their electrochemical properties were studied with regard to discharge capacity at different temperatures (30-80 degrees C) and cycling life at 30 degrees C. It is found that the substitution of yttrium increase the electrochemical capacity of the compounds and decrease the difference in capacity between as-cast and as-quenched compounds at 30 degrees C. When increasing the yttrium concentration from 0 to 2.5wt.%, the cycling life of both the as-cast and the melt- spun compounds deteriorated, although the latter have a slightly longer cycle life than the former. The remarkable feature of the alloys obtained by yttrium substitution is the improvement of the high temperature electrochemical properties. It shows that the stability of the hydrides is increased. Compared with the as-cast alloys, the melt-spun ribbons have higher electrochemical charge /discharge capacity in the ...

  2. A first-principle study on adsorption of atomic hydrogen on the two-dimensional hexagonal boron nitride monolayer (United States)

    Hao, Ruirui; Shi, Jianzhang; Zhu, Lin; Ji, Linan; Sun, Tianye; Feng, Shujian


    The hydrogenation of the two-dimensional hexagonal boron nitride (H: h-BN) monolayer and electronic properties of hydride are studied in details based on dispersion-corrected density function theory (DFT-D). Particular attention has been fixed on the most favorable site, and on aggregation states, as well as the migration barrier for a hydrogen atom hopping on the 2D h-BN surface. In general, chemisorbed hydrogen atoms on the top of boron will stretch the Bsbnd N bonds nearby, but never break them. The migration of a hydrogen atom on the h-BN surface is prefer to be over the honeycomb sites, but it becomes difficult with the increase of adsorbed hydrogen atoms. Furthermore, adsorbed multiple hydrogen atoms are likely to move close to each other, and to form a hydrogen domain. Hence the 2D h-BN monolayers possesses stable and high-density hydrogen storage properties with single side. In additions, a process of hydrogenation is presented.

  3. Compatibility Studies of Hydrogen Peroxide and a New Hypergolic Fuel Blend (United States)

    Baldridge, Jennifer; Villegas, Yvonne


    Several preliminary materials compatibility studies have been conducted to determine the practicality of a new hypergolic fuel system. Hypergolic fuel ignites spontaneously as the oxidizer decomposes and releases energy in the presence of the fuel. The bipropellant system tested consists of high-test hydrogen peroxide (HTP) and a liquid fuel blend consisting of a hydrocarbon fuel, an ignition enhancer and a transition metal catalyst. In order for further testing of the new fuel blend to take place, some basic materials compatibility and HTP decomposition studies must be accomplished. The thermal decomposition rate of HTP was tested using gas evolution and isothermal microcalorimetry (IMC). Materials were analyzed for compatibility with hydrogen peroxide including a study of the affect welding has on stainless steel elemental composition and its relation to HTP decomposition. Compatibility studies of valve materials in the fuel blend were performed to determine the corrosion resistance of the materials.

  4. Evaluation of thiosulfate as a substitute for hydrogen sulfide in sour corrosion fatigue studies (United States)

    Kappes, Mariano Alberto

    This work evaluates the possibility of replacing hydrogen sulfide (H 2S) with thiosulfate anion (S2O32- ) in sour corrosion fatigue studies. H2S increases the corrosion fatigue crack growth rate (FCGR) and can be present in carbon steel risers and flowlines used in off-shore oil production. Corrosion tests with gaseous H2S require special facilities with safety features, because H2S is a toxic and flammable gas. The possibility of replacing H2S with S2O32-, a non-toxic anion, for studying stress corrosion cracking of stainless and carbon steels in H2S solutions was first proposed by Tsujikawa et al. ( Tsujikawa et al., Corrosion, 1993. 49(5): p. 409-419). In this dissertation, Tsujikawa work will be extended to sour corrosion fatigue of carbon steels. H2S testing is often conducted in deareated condition to avoid oxygen reaction with sulfide that yields sulfur and to mimic oil production conditions. Nitrogen deareation was also adopted in S2O3 2- testing, and gas exiting the cell was forced through a sodium hydroxide trap. Measurements of the sulfide content of this trap were used to estimate the partial pressure of H2S in nitrogen, and Henry's law was used to estimate the content of H2S in the solution in the cell. H2S was produced by a redox reaction of S2O 32-, which required electrons from carbon steel corrosion. This reaction is spontaneous at the open circuit potential of steel. Therefore, H2S concentration was expected to be maximum at the steel surface, and this concentration was estimated by a mass balance analysis. Carbon steel specimens exposed to S2O32- containing solutions developed a film on their surface, composed by iron sulfide and cementite. The film was not passivating and a good conductor of electrons. Hydrogen permeation experiments proved that this film controls the rate of hydrogen absorption of steels exposed to thiosulfate containing solutions. The absorption of hydrogen in S2O3 2- solutions was compared with the absorption of hydrogen in

  5. Sorption and desorption of carbamazepine from water by smectite clays. (United States)

    Zhang, Weihao; Ding, Yunjie; Boyd, Stephen A; Teppen, Brian J; Li, Hui


    Carbamazepine is a prescription anticonvulsant and mood stabilizing pharmaceutical administered to humans. Carbamazepine is persistent in the environment and frequently detected in water systems. In this study, sorption and desorption of carbamazepine from water was measured for smectite clays with the surface negative charges compensated with K+, Ca2+, NH4+, tetramethylammonium (TMA), trimethylphenylammonium (TMPA) and hexadecyltrimethylammonium (HDTMA) cations. The magnitude of sorption followed the order: TMPA-smectite≥HDTMA-smectite>NH4-smectite>K-smectite>Ca-smectite⩾TMA-smectite. The greatest sorption of carbamazepine by TMPA-smectite is attributed to the interaction of conjugate aromatic moiety in carbamazepine with the phenyl ring in TMPA through π-π interaction. Partitioning process is the primary mechanism for carbamazepine uptake by HDTMA-smectite. For NH4-smectite the urea moiety in carbamazepine interacts with exchanged cation NH4+ by H-bonding hence demonstrating relatively higher adsorption. Sorption by K-, Ca- and TMA-smectites from water occurs on aluminosilicate mineral surfaces. These results implicate that carbamazepine sorption by soils occurs primarily in soil organic matter, and soil mineral fractions play a secondary role. Desorption of carbamazepine from the sorbents manifested an apparent hysteresis. Increasing irreversibility of desorption vs. sorption was observed for K-, Ca-, TMA-, TMPA- and HDTMA-clays as aqueous carbamazepine concentrations increased. Desorption hysteresis of carbamazepine from K-, Ca-, NH4-smectites was greater than that from TMPA- and HDTMA-clays, suggesting that the sequestrated carbamazepine molecules in smectite interlayers are more resistant to desorption compared to those sorbed by organic phases in smectite clays. Copyright © 2010 Elsevier Ltd. All rights reserved.

  6. Experimental performances study of a transportable GC-PID and two thermo-desorption based methods coupled to FID and MS detection to assess BTEX exposure at sub-ppb level in air. (United States)

    Liaud, C; Nguyen, N T; Nasreddine, R; Le Calvé, S


    BTEX compounds are of particular interest, above all benzene because it is a carcinogenic compound for which guideline value in European indoor environments is set to be 1.6 ppb. Therefore, the detection of such relatively low value requires the use of particularly sensitive analytical techniques. Several existing chromatographic techniques, such as fast and transportable Gas Chromatograph with Photoionization Detection (GC-PID) or sedentary chromatographic-based techniques equipped with a thermo-desorption device (ATD) and coupled to either Flame Ionization Detection (FID) or Mass Spectrometry (MS), can quantify benzene and its derivatives at such low levels. These instruments involve different injection modes, i.e. on-line gaseous sampling or thermo-desorption of adsorbent tubes spiked with liquid or gas samples. In this study, the performances of 3 various analytical techniques mentioned above were compared in terms of sensitivity, linearity, accuracy and repeatability for the 6 BTEX. They were also discussed related to their analyses time consumption or transportability. The considered analytical techniques are ATD-GC-FID, ATD-GC-MS where both full scan and SIM modes were tested and a transportable GC-PID. For benzene with on-line injection, Limits of Detection (LOD) were significantly below the European guideline with values of 0.085, 0.022, 0.007 and 0.058 ppb for ATD-GC-FID, ATD-GC-MS in a full scan mode, ATD-GC-MS in an SIM mode and transportable GC-PID, respectively. LOD obtained with adsorbent tubes spiked with liquid standards were approximately in the same order of magnitude. Copyright © 2014. Published by Elsevier B.V.

  7. Adsorption/desorption studies of NOx on well-mixed oxides derived from Co-Mg/Al Hydrotalcite-like compounds. (United States)

    Yu, Jun Jie; Jiang, Zheng; Zhu, Ling; Hao, Zheng Ping; Xu, Zhi Ping


    CoxMg3-x/Al hydrotalcite-like compounds (where x=0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0) were synthesized by the coprecipitation method and characterized by the XRD and TGA techniques. Incorporation of Co for x=0.0-3.0 gradually decreased the transformation temperature of the hydrotalcites to the corresponding oxides from 444 to 246 degrees C and also decreased the surface area from 162.7 to 21.6 m2/g upon calcination at 800 degrees C for 4 h in air. The resultant oxide was generally composed of a poor MgO phase and a spinel phase, with more spinel phase at higher Co incorporation. The derived oxides were tested as the storage/reduction catalysts for NOx adsorption/desorption. The storage capacity for NOx was highly dependent on the catalyst composition and storage temperature. In general, more NOx was stored at lower temperature (100 degrees C) than that at higher temperature (300 degrees C), and tertiary catalysts (x=0.5-2.5) stored more NOx than binary catalyst (x=0.0 or 3.0). The catalytic conversion of NO to NO2 and the catalytic decomposition of NOx were observed on the tertiary catalysts during NOx adsorption at 300 degrees C, which was highly related to the loading of cobalt. The reducibility of catalysts was determined by TPR experiments, and the reduction of cobalt cations started at 150-200 degrees C in H2. In situ IR spectra of catalysts adsorbing NOx revealed that the major NOx species formed on the catalysts were various kinds of nitrites and nitrates, together with some forms of dimers, such as N2O2(2-) and N2O4 (or NO+NO3-). The storage/reduction mechanism and the function of Co in the mixed oxides are proposed and discussed on the basis of these observations.

  8. Final Report for the DOE-BES Program Mechanistic Studies of Activated Hydrogen Release from Amine-Boranes

    Energy Technology Data Exchange (ETDEWEB)

    Larry G. Sneddon; R. Thomas Baker


    Effective storage of hydrogen presents one of the most significant technical gaps to successful implementation of the hydrogen economy, particularly for transportation applications. Amine boranes, such as ammonia borane H3NBH3 and ammonia triborane H3NB3H7, have been identified as promising, high-capacity chemical hydrogen storage media containing potentially readily released protic (N-H) and hydridic (B-H) hydrogens. At the outset of our studies, dehydrogenation of ammonia borane had been studied primarily in the solid state, but our DOE sponsored work clearly demonstrated that ionic liquids, base-initiators and/or metal-catalysts can each significantly increase both the rate and extent of hydrogen release from amine boranes under moderate conditions. Our studies also showed that depending upon the activation method, hydrogen release from amine boranes can occur by very different mechanistic steps and yield different types of spent-fuel materials. The fundamental understanding that was developed during this grant of the pathways and controlling factors for each of these hydrogen-release mechanisms is now enabling continuing discovery and optimization of new chemical-hydride based hydrogen storage systems.

  9. Adsorption-desorption and leaching of pyraclostrobin in Indian soils. (United States)

    Reddy, S Navakishore; Gupta, Suman; Gajbhiye, Vijay T


    Pyraclostrobin is a new broad-spectrum foliar applied and seed protectant fungicide of the strobilurin group. In this paper, adsorption-desorption of pyraclostrobin has been investigated in three different soils viz. Inceptisol (sandy loam, Delhi), Vertisol (sandy clay, Hyderabad) and Ultisol (sandy clay loam, Thrissur). Effect of organic matter and clay content on sorption was also studied in Inceptisol of Delhi. Leaching potential of pyraclostrobin as influenced by rainfall was studied in intact soil columns to confirm the results of adsorption-desorption studies. The adsorption studies were carried out at initial concentrations of 0.05, 0.1, 0.5, 1 and 1.5 μg mL(-1). The distribution coefficient (Kd) values in three test soils ranged from 4.91 to 18.26 indicating moderate to high adsorption. Among the three test soils, adsorption was the highest in Ultisol (Kd 18.26), followed by Vertisol (Kd 9.87) and Inceptisol (Kd 4.91). KF value was also highest for Ultisol soil (66.21), followed by Vertisol (40.88) and Inceptisol (8.59). S-type adsorption isotherms were observed in all the three test soils. Kd values in organic carbon-removed soil and clay-removed soil were 3.57 and 2.83 respectively, indicating lower adsorption than normal Inceptisol. Desorption studies were carried out at initial concentrations of 0.5, 1 and 1.5 μg mL(-1). Desorption was the greatest in Inceptisol, followed by Vertisol and Ultisol. Amounts of pyraclostrobin desorbed in three desorption cycles for different concentrations were 23.1-25.3%, 9.4-20.7% and 8.1-13.6% in Inceptisol, Vertisol and Ultisol respectively. Desorption was higher in clay fraction-removed and organic carbonremoved soils than normal Inceptisol. Desorption was slower than adsorption in all the test soils, indicating hysteresis effect (with hysteresis coefficient values varying from 0.05 to 0.20). Low values of hysteresis coefficient suggest high hysteresis effect indicating easy and strong adsorption, and slow

  10. Long-term kinetics of uranyl desorption from sediments under advective conditions (United States)

    Shang, Jianying; Liu, Chongxuan; Wang, Zheming; Zachara, John


    Long-term (>4 months) column experiments were performed to investigate the kinetics of uranyl (U(VI)) desorption in sediments collected from the Integrated Field Research Challenge site at the U.S. Department of Energy Hanford 300 Area. The experimental results were used to evaluate alternative multirate surface complexation reaction (MRSCR) approaches to describe the short and long-term kinetics of U(VI) desorption under flow conditions. The surface complexation reaction (SCR) stoichiometry and equilibrium constants and multirate parameters in the MRSCR models were independently characterized in batch and stirred flow-cell reactors. MRSCR models that were either additively constructed using the MRSCRs for individual size fractions, or composite in nature, could effectively describe short-term U(VI) desorption under flow conditions. The long-term desorption results, however, revealed that using the labile U concentration measured by carbonate extraction underestimated desorbable U(VI) and the long-term rate of U(VI) desorption. This study also found that the gravel size fraction (2-8 mm), which is typically treated as nonreactive in modeling U(VI) reactive transport because of low external surface area, can have an important effect on the U(VI) desorption in the sediment. This study demonstrates an approach to effectively extrapolate U(VI) desorption kinetics for field-scale application and identifies important parameters and uncertainties affecting model predictions.

  11. Density functional theory study on the formation of reactive benzoquinone imines by hydrogen abstraction

    DEFF Research Database (Denmark)

    Leth, Rasmus; Rydberg, Patrik; Jørgensen, Flemming Steen


    Many drug compounds are oxidized by cytochrome P450 (CYP) enzymes to form reactive metabolites. This study presents density functional theory calculations of the CYP-mediated metabolism of acetaminophen and a series of related compounds that can form reactive metabolites by hydrogen abstraction. ...... as an in silico method in the design of new compounds with improved metabolic stability.......Many drug compounds are oxidized by cytochrome P450 (CYP) enzymes to form reactive metabolites. This study presents density functional theory calculations of the CYP-mediated metabolism of acetaminophen and a series of related compounds that can form reactive metabolites by hydrogen abstraction...... the porphyrin model to determine the activation energies. We have used this correlation on monosubstituted phenols to rationalize the effect of the various substituents in the drug compounds. In addition to facilitating a chemical interpretation, the approach is sufficiently fast and reliable to be used...

  12. Hydrogen Gas Retention and Release from WTP Vessels: Summary of Preliminary Studies

    Energy Technology Data Exchange (ETDEWEB)

    Gauglitz, Phillip A. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Bontha, Jagannadha R. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Daniel, Richard C. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Mahoney, Lenna A. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Rassat, Scot D. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Wells, Beric E. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Bao, Jie [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Boeringa, Gregory K. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Buchmiller, William C. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Burns, Carolyn A. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Chun, Jaehun [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Karri, Naveen K. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Li, Huidong [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Tran, Diana N. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)


    The Hanford Waste Treatment and Immobilization Plant (WTP) is currently being designed and constructed to pretreat and vitrify a large portion of the waste in the 177 underground waste storage tanks at the Hanford Site. A number of technical issues related to the design of the pretreatment facility (PTF) of the WTP have been identified. These issues must be resolved prior to the U.S. Department of Energy (DOE) Office of River Protection (ORP) reaching a decision to proceed with engineering, procurement, and construction activities for the PTF. One of the issues is Technical Issue T1 - Hydrogen Gas Release from Vessels (hereafter referred to as T1). The focus of T1 is identifying controls for hydrogen release and completing any testing required to close the technical issue. In advance of selecting specific controls for hydrogen gas safety, a number of preliminary technical studies were initiated to support anticipated future testing and to improve the understanding of hydrogen gas generation, retention, and release within PTF vessels. These activities supported the development of a plan defining an overall strategy and approach for addressing T1 and achieving technical endpoints identified for T1. Preliminary studies also supported the development of a test plan for conducting testing and analysis to support closing T1. Both of these plans were developed in advance of selecting specific controls, and in the course of working on T1 it was decided that the testing and analysis identified in the test plan were not immediately needed. However, planning activities and preliminary studies led to significant technical progress in a number of areas. This report summarizes the progress to date from the preliminary technical studies. The technical results in this report should not be used for WTP design or safety and hazards analyses and technical results are marked with the following statement: “Preliminary Technical Results for Planning – Not to be used for WTP Design

  13. Time-of-flight studies of emission of {mu}t from frozen hydrogen films

    Energy Technology Data Exchange (ETDEWEB)

    Huber, T.M. [Gustavus Adolphus College (United States); Adamczak, A. [Institute of Nuclear Physics (Poland); Bailey, J.M. [Chester Technology (United Kingdom); Beer, G.A. [University of Victoria (Canada); Beveridge, J.L. [TRIUMF (Canada); Ellerbusch, B.P. [Gustavus Adolphus College (United States); Fujiwara, M.C. [University of British Columbia (Canada); Jacot-Guillarmod, R. [Universite de Fribourg (Switzerland); Kammel, P. [University of California Berkeley (United States); Kim, S.K. [Jeonbuk National University (Korea, Republic of); Knowles, P.E. [Universite de Fribourg (Switzerland); Kunselman, A.R. [University of Wyoming (United States); Lindquist, G.J. [Gustavus Adolphus College (United States); Maier, M. [University of Victoria (Canada); Markushin, V.E. [Paul Scherrer Institute (Switzerland); Marshall, G.M. [TRIUMF (Canada); Martoff, C.J. [Temple University (United States); Mason, G.R. [University of Victoria (Canada); Mulhauser, F. [Universite de Fribourg (Switzerland); Olin, A. [TRIUMF (Canada)] (and others)


    In recent TRIUMF experiments, a {mu}{sup -} beam is stopped in a solid hydrogen film with a small fraction of T{sub 2}. The Ramsauer-Townsend (RT) mechanism allows {mu}t to escape into vacuum with a few eV of energy. To study the emission process, an imaging system was used to determine the position of muon decays. Experimental histograms are in good agreement with a Monte Carlo simulation.

  14. Isotopic tracing of hydrogen transport and trapping in nuclear materials (United States)

    Chêne, Jacques; Martin, Frantz


    Some illustrations of the use of deuterium or tritium for isotopic tracing of hydrogen absorption, transport and trapping in nuclear materials are presented. Isotopic tracing of hydrogen has been shown to be successful for the determination of the boundaries conditions for hydrogen desorption or absorption in a material exposed to a hydrogen source. Also, the unique capabilities of isotopic tracing and related techniques to characterize H interactions with point defects and dislocations acting as moving traps has been demonstrated. Such transport mechanisms are considered to play a major role in some stress corrosion cracking and hydrogen embrittlement mechanisms. This article is part of the themed issue 'The challenges of hydrogen and metals'.

  15. A study of hydrogen isotopes fuel control by wall effect in magnetic fusion devices

    Energy Technology Data Exchange (ETDEWEB)

    Motevalli, S.M., E-mail:; Safari, M.


    Highlights: • A particle balance model for the main plasma and wall inventory in magnetic fusion device has been represented. • The dependence of incident particles energy on the wall has been considered in 10–300 eV for the sputtering yield and recycling coefficient. • The effect of fueling methods on plasma density behavior has been studied. - Abstract: Determination of plasma density behavior in magnetic confinement system needs to study the plasma materials interaction in the facing components such as first wall, limiter and divertor. Recycling of hydrogen isotope is an effective parameter in plasma density rate and plasma fueling. Recycling coefficient over the long pulse operation, gets to the unity, so it has a significant effect on steady state in magnetic fusion devices. Typically, sputtered carbon atoms from the plasma facing components form hydrocarbons and they redeposit on the wall. In this case little rate of hydrogen loss occurs. In present work a zero dimensional particle equilibrium model has been represented to determine particles density rate in main plasma and wall inventory under recycling effect and codeposition of hydrogen in case of continues and discontinues fueling methods and effective parameters on the main plasma decay has been studied.

  16. Study on La–Mg based ternary system for hydrogen storage

    Energy Technology Data Exchange (ETDEWEB)

    Capurso, Giovanni, E-mail: [Dipartimento di Ingegneria Industriale, Università di Padova, via Marzolo 9, 35131 Padova (Italy); Naik, Mehraj-ud-din; Lo Russo, Sergio [Dipartimento di Fisica e Astronomia “Galileo Galilei”, Università di Padova, via Marzolo 8, 35131 Padova (Italy); Maddalena, Amedeo [Dipartimento di Ingegneria Industriale, Università di Padova, via Marzolo 9, 35131 Padova (Italy); Saccone, Adriana; Gastaldo, Federica; De Negri, Serena [Dipartimento di Chimica e Chimica Industriale, Università di Genova, via Dodecaneso 31, 16146 Genova (Italy)


    Highlights: ► Explorative study in the Mg-rich corner of the La–Pd–Mg ternary system. ► The studied alloys lay on the La{sub 2}(Mg{sub 1−x}Pd{sub x}){sub 17} compositional line. ► Higher Pd content results in lower H{sub 2} capacity, but higher equilibrium pressures. ► The highest absorbed hydrogen quantity is 4.8 wt% at 2 MPa and 310 °C. -- Abstract: An explorative study on the hydriding/dehydriding characteristics of the La{sub 2}(Mg,Pd){sub 17} ternary alloy, with different Pd content, is presented. All the samples were prepared by induction melting of the selected elements, characterized with scanning electron microscopy and X-ray powder diffraction, to detect present phases, and subsequently milled with a high-energy shaker apparatus. The hydrogen reaction kinetics and thermodynamics properties have been investigated by means of a volumetric Sievert’s apparatus. The measured H{sub 2} gravimetric capacity of the alloy varied with the Pd content, being the highest for the sample without Pd (>4.5 wt%). A possible correlation between the constituent phases individuated with microanalysis and the variation in the hydrogenation behaviour is proposed.

  17. Visible absorbing croconium dyes with intramolecular hydrogen bonding: A combined experimental and computational study (United States)

    Prabhakar, Ch.; Promila; Tripathi, Anuj; Bhanuprakash, K.; Jayathirtharao, V.


    Croconium molecules CR1-CR4 with break-in conjugation (Csbnd N Bonding) was synthesized by condensation of croconic acid and arylamines. By using combined experimental and theoretical methods like UV-visible spectra, DFT and TDDFT studies, we have characterized electronic absorption properties. The reported molecules are having absorption in visible region ranging from 450 to 550 nm with large extinction coefficient (2.5-5.0 × 104 M-1 cm-1). We find that CR2 and CR4 are showing 50 to 100 nm red shifted absorption than CR1 and CR3. This red shift is possibly due to presence of intramolecular hydrogen bonding in CR2 and CR4. Further this is supported by DFT studies, in case of CR2 and CR4 shows strong intramolecular hydrogen bonding between oxygen of carboxylate group (at ortho position of phenyl ring) and hydrogen of nitrogen attached to the central croconate ring. It is also observed that, there is small diradicaloid character in these molecules. This study is helpful in design and synthesis of new croconium dyes which are useful in materials applications.

  18. 3-Phenylpyridinium hydrogen squarate: experimental and computational study of a nonlinear optical material. (United States)

    Korkmaz, Ufuk; Bulut, Ahmet; Bulut, İclal


    The detailed investigation of an organic nonlinear optical (NLO) squarate salt of 3-phenylpyridinium hydrogen squarate (1), C11H10N+·C4HO4(-), was reported in this study. The XRD data indicates that the crystal structure of the title compound is in the triclinic P-1 space group. In the asymmetric unit, the 3-phenylpyridine molecule is protonated by one hydrogen atom donation of squaric acid molecule, forming the salt (1). The X-ray analysis shows that the crystal packing has hydrogen bonding ring pattern of D2(2)(10) (α-dimer) through NH···O interactions. The structural and vibrational properties of the compound were also studied by computational methods of ab initio at DFT/B3LYP/6-31++G(d,p) (2) and HF/6-31++G(d,p) (3) levels of theory. The calculation results on the basis of two models for both the optimized molecular structure and vibrational properties for the 1 are presented and compared with the experimental results. Non-linear optical properties (NLO) of the title compound together with the molecular electrostatic potential (MEP), electronic absorption spectrum, frontier molecular orbitals (FMOs) and conformational flexibility were also studied at the 2 level and the results were reported. In order to evaluate the suitability for NLO applications thermal analysis (TG, DTA and DTG) data of 1 were also obtained. Copyright © 2014 Elsevier B.V. All rights reserved.

  19. Catalytic glycerol steam reforming for hydrogen production

    Energy Technology Data Exchange (ETDEWEB)

    Dan, Monica, E-mail:; Mihet, Maria, E-mail:; Lazar, Mihaela D., E-mail: [National Institute for Research and Development of Isotopic and Molecular Technologies, 67-103 Donat Street, 400293 Cluj Napoca (Romania)


    Hydrogen production from glycerol by steam reforming combine two major advantages: (i) using glycerol as raw material add value to this by product of bio-diesel production which is obtained in large quantities around the world and have a very limited utilization now, and (ii) by implication of water molecules in the reaction the efficiency of hydrogen generation is increased as each mol of glycerol produces 7 mol of H{sub 2}. In this work we present the results obtained in the process of steam reforming of glycerol on Ni/Al{sub 2}O{sub 3}. The catalyst was prepared by wet impregnation method and characterized through different methods: N{sub 2} adsorption-desorption, XRD, TPR. The catalytic study was performed in a stainless steel tubular reactor at atmospheric pressure by varying the reaction conditions: steam/carbon ratio (1-9), gas flow (35 ml/min -133 ml/min), temperature (450-650°C). The gaseous fraction of the reaction products contain: H{sub 2}, CH{sub 4}, CO, CO{sub 2}. The optimum reaction conditions as resulted from this study are: temperature 550°C, Gly:H{sub 2}O ratio 9:1 and Ar flow 133 ml/min. In these conditions the glycerol conversion to gaseous products was 43% and the hydrogen yield was 30%.

  20. Hydrogen adsorption on rhodium

    Energy Technology Data Exchange (ETDEWEB)

    Belyaeva, M.E.; Michri, A.A.; Kalish, T.V.; Pshenichnikov, A.G.; Kazarinov, V.E.


    Measurements of thermal desorption and electron work function were used to investigate the mechanism of hydrogen adsorption from the gas phase on rhodium single-crystal faces and on a polycrystalline rhodium sample at room temperatures over the pressure range from 1.3-10/sup -3/ to 1.3 x 10/sup -5/ Pa. It was found that dipoles oriented with their negative ends toward the gas phase (dipoles of type I) form more rapidly than dipoles having the opposite orientation (dipoles of type II). For formation of the latter, a mechanism is proposed according to which the rate-determining step of the overall process is the transition of reversibly adsorbed hydrogen to dipoles of type II (the spillover), which occurs at surface defects. It was shown that the kinetics of this process with respect to the individual defect obeys an equation which is zeroth order in theta/sub H/ and pressure.

  1. Effect of multi-wall carbon nanotubes supported nano-nickel and TiF{sub 3} addition on hydrogen storage properties of magnesium hydride

    Energy Technology Data Exchange (ETDEWEB)

    Su, Wei; Zhu, Yunfeng, E-mail:; Zhang, Jiguang; Liu, Yana; Yang, Yang; Mao, Qifeng; Li, Liquan


    Multi-wall carbon nanotubes supported nano-nickel (Ni/MWCNTs) with superior catalytic effects was introduced to magnesium hydride by the process of hydriding combustion synthesis (HCS) and mechanical milling (MM). The effect of different Ni/MWCNTs contents (5 wt.%, 10 wt.%, 15 wt.%, 20 wt.%) on the hydrogenation and dehydrogenation properties of the composite was investigated systematically. It is revealed that Mg{sub 85}-(Ni/MWCNTs){sub 15} composite shows the best comprehensive hydrogen storage properties, which absorbs 5.68 wt.% hydrogen within 100 s at 373 K and releases 4.31 wt.% hydrogen within 1800 s at 523 K under initial hydrogen pressures of 3.0 and 0.005 MPa, respectively. The in situ formed nano-Mg{sub 2}Ni and MWCNTs have excellent catalytic effect on the hydrogenation and dehydrogenation performances of MgH{sub 2}. To further improve the hydrogen absorption/desorption properties, TiF{sub 3} was added to the Mg–Ni/MWCNTs system. The result shows that TiF{sub 3} addition has little influence on the thermodynamic performance, but affects greatly the kinetic properties. The Mg{sub 85}-(Ni/MWCNTs){sub 15}-TiF{sub 3} composite exhibits an appreciably enhanced hydrogen desorption performance at low temperature, and the hydrogen desorption capacity within 1800 s at 473 K for the TiF{sub 3}-added composite is approximately four times the capacity of Mg{sub 85}-(Ni/MWCNTs){sub 15} under the same condition. The catalytic effects during hydrogenation and dehydrogenation have been discussed in the study. - Highlights: • The nanosized Ni/MWCNTs catalyst was successfully prepared. • Ni/MWCNTs shows superior catalytic effect on H absorption/desorption of Mg. • Mg{sub 85}-(Ni/MWCNTs){sub 15} composite shows the best hydrogen storage properties. • Ni/MWCNTs coupling with TiF{sub 3} improves the hydriding/dehydriding properties largely.

  2. DFT study of selective hydrogenation of acetylene to ethylene on Pd doping Ag nanoclusters

    Energy Technology Data Exchange (ETDEWEB)

    Liu, D., E-mail:


    Graphical abstract: The co-adsorption of H{sub 2} and C{sub 2}H{sub 4} on a single Pd doping atom of Ag clusters is impossible. Display Omitted - Highlights: • H{sub 2} and C{sub 2}H{sub 2} can simultaneously bind with a single Pd doping atom on Ag clusters. • The co-adsorption of H{sub 2} and C{sub 2}H{sub 4} on a single Pd doping atom is impossible. • C{sub 2}H{sub 4} can be hydrogenated to form C{sub 2}H{sub 6} on two neighboring Pd doping atoms. - Abstract: Recently, it has been reported that the reaction selectivity of catalytic hydrogenation of acetylene to ethylene can be significantly enhanced via the approach of Pd mono-atomic catalysis [Pei et al. ACS Catal. 5 (2015) 3717–3725]. To explain the catalytic mechanism of this binary alloy catalyst, C{sub 2}H{sub 2} hydrogenation reactions on Pd doping Ag nanoclusters are studied using density functional theory simulations. The simulation results indicate that H{sub 2} and C{sub 2}H{sub 2} can simultaneously bind with a single Pd doping atom no matter it is on vertex and edge sites of Ag clusters. The following H{sub 2} dissociation and C{sub 2}H{sub 2} hydrogenation are not difficult since the corresponding reaction barrier values are no more than 0.58 eV. The generated C{sub 2}H{sub 4} molecule can not be further hydrogenated since it locates on the top of Pd doping atom, which is the only adsorption site for H{sub 2}. On two Pd doping atoms at contiguous sites of Ag clusters, C{sub 2}H{sub 4} hydrogenation reactions can be carried out since there are enough sites for co-adsorption of H{sub 2} and C{sub 2}H{sub 4}.

  3. Adsorption and desorption of agricultural waste-derived DOMs in soil (United States)

    Li, H. L.; Yang, G. H.; Zhu, G. Y.; Sun, Z. Q.; Yu, X. Y.


    The sorption and desorption of two forms of dissolved organic matter (DOM) extracted from agricultural wastes were studied by batch experiments. The adsorption of the two DOMs on the soil were well fitted to the Linear and Freundlich isotherms. DOM extracted from cow manure (MDOM) shows higher affinity to the soil than that extracted from wheat straw (SDOM). Significant desorption hysteresis was observed for both DOMs. Due to the desorption of some aromatic substances with larger molecular weight from the soil, the average molecular weight and aromaticity of the DOMs increased at sorption equilibrium compared with those before sorption.

  4. Electron stimulated molecular desorption of a non-evaporable Zr-V-Fe alloy getter at room temperature

    CERN Document Server

    Le Pimpec, Frederic; Laurent, Jean Michel


    Electron stimulated molecular desorption (ESD) from a non-evaporable getters (NEG) St 707 registered trademark (SAES Getters trademark ) sample after conditioning and after saturation with isotopic carbon monoxide (cf. nomenclature in Handbook of Chemistry and Physics, CRC Press, 1994), **1**3C**1**8O, has been studied on a laboratory setup. Measurements were performed using an electron beam of 300 eV kinetic energy, with an average electron intensity of 1.6 multiplied by 10**1**5 electrons s**-**1. The electrons were impinging on the 15 cm **2 target surface at perpendicular incidence. It is found that the desorption yields eta (molecules/electron) of the characteristic gases in an UHV system (hydrogen, methane, water, carbon monoxide, carbon dioxide) for a fully activated NEG as well as for a NEG fully saturated with **1**3C**1**8O are lower than for OFHC copper baked at 120 degree C. A small fraction only of the gas which is required to saturate the getter surface can be re-desorbed and thus appears to be ...

  5. Deuterium thermal desorption from Ni-rich deuterated Mg thin films

    Energy Technology Data Exchange (ETDEWEB)

    Patel, N.; Kale, A.; Mosaner, P.; Checchetto, R.; Miotello, A. [Dipartimento di Fisica dell' Universita di Trento, I-38050 Povo (Italy); Das, G. [Dipartimento di Medicina Sperimentale e Clinica, Universita degli Studi, Magna Grecia, I-88100 Catanzaro (Italy)


    Mg-Ni multilayers and Ni-rich Mg thin films were deposited by electron gun and pulsed laser deposition, respectively. Samples were submitted to thermal treatment in deuterium or hydrogen atmosphere at 423 K and {proportional_to}10{sup 5} Pa pressure to promote the metal to hydride phase transition. The H chemical bonding in the multilayer samples, after annealing in H{sub 2} atmosphere, was examined by Fourier transform infrared spectroscopy: the obtained spectra suggest that the samples with the Mg:Ni=2:1 atomic ratio contain the Mg{sub 2}NiH{sub 4} phase while the samples with lower Ni concentration contain both the MgH{sub 2} and the Mg{sub 2}NiH{sub 4} phases. The effect of the Ni additive on the stability of the deuteride phase was studied by thermal desorption spectroscopy (TDS). The TDS spectra of the single-phase Mg{sub 2}NiD{sub 4} samples show a TDS peak at 400 K. The TDS spectra of the two-phase samples show both the D{sub 2} desorption peak at 400 K and a second peak at higher temperature that we attributed to the dissociation of the MgD{sub 2} phase. The high-temperature peak shifts to lower temperatures by increasing the Ni content. It is suggested that in the two-phase samples, the lattice volumes having the Mg{sub 2}Ni structure resulting from the dissociation of the Mg{sub 2}NiD{sub 4} phase reduce the thermodynamic stability of the MgD{sub 2} phase. (author)

  6. Conceptual design study FY 1981: synfuels from fusion - using the tandem mirror reactor and a thermochemical cycle to produce hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Krikorian, O.H. (ed.)


    This report represents the second year's effort of a scoping and conceptual design study being conducted for the express purpose of evaluating the engineering potential of producing hydrogen by thermochemical cycles using a tandem mirror fusion driver. The hydrogen thus produced may then be used as a feedstock to produce fuels such as methane, methanol, or gasoline. The main objective of this second year's study has been to obtain some approximate cost figures for hydrogen production through a conceptual design study.

  7. Diffusion Behaviors of Hydrogen Isotopes in Incoloy 800H: A First-Principles Study

    Directory of Open Access Journals (Sweden)

    Hongyu Chen


    Full Text Available Incoloy 800H is one of the main stainless steel materials used in steam generators with High Temperature Reactor Pebble-bed Modules (HTR-PM. In this study, the diffusion behaviors of hydrogen isotopes in Incoloy 800H were investigated with first-principle calculations. Numerical results reveal that the starting and ending positions of the diffusion process are the two adjacent and most stable octahedral sites surrounded by Fe atoms and Ni atoms, and the diffusion follows an indirect path via the metastable tetrahedral sites and octahedral sites surrounded by Fe atoms and Cr atoms. The diffusion activation energies of hydrogen (H, deuterium (D, and tritium (T in Incoloy 800H are investigated by first-principles calculations with the same approximate value of Q=0.757 eV; the diffusion coefficient frequency factors are also obtained with values of D0=1.56×10-6, 1.10×10-6, and 8.99×10-7 (m2/s for H, D, and T, respectively. Furthermore, the theoretical results are compared with the experimental data, and it is found that both are in agreement with each other. These results are very helpful for understanding the diffusion behaviors of hydrogen isotopes in Incoloy 800H and can be used to guide the tritium source term analysis of secondary circuits in HTR-PM, which are first studied from a microperspective.

  8. Hydrogen shielding film with self-healing function coated on stainless steel

    Energy Technology Data Exchange (ETDEWEB)

    Shoji, K.; Yamazaki, T.; Ikeshoji, T.T.; Suzumura, A.; Noko, M. [Tokyo Inst. of Technology, Tokyo (Japan)


    It is important to prevent hydrogen gas from permeating through stainless steel substances, and especially from penetrating into them In order to establish infrastructure for hydrogen energy resource. Characteristics of hydrogen permeation for the 316 stainless steel with different surface coating films are investigated in this study. Examined surfaces are natural iron and chromium oxide films, chromium oxide films formed by low concentrated oxygen, and carbon films. The low concentrated oxide films and carbon films were deposited by glow discharge plasma after annealing and ion sputter cleaning. A stationary hydrogen flux from the stainless steel surface was measured by using a system with an orifice. The pressure difference of the specimen was maintained to be constant by controlling the gas flow rate from the orifice in low pressure vessel. The calculated value of hydrogen permeability, K, for natural oxide films on the 316 stainless steel substrate was 0.75 x 10{sup -12}. It was 2.37 times smaller than that of the chromium oxide films. The natural oxide film is considered to play the desorption-role as a hydrogen shielding film rather than adsorption-role, since the specimen with carbon film on high pressure side and natural oxide film on low pressure side had lower hydrogen permeation than the inverted specimen setting. Throughout these experiments, it had come up that the diamond-like carbon film would function as an effective hydrogen shielding film. It is also expected for the film to have a self-healing capacity when it is used under hydrogenous ambient. Small defects for hydrogen gas in the films might be healed promptly with replenishing hydrogen atoms from the atmosphere. We also attempted the hydrogen permeation test for this film, and high performance was obtained. Self-healing possibility was also indicated for this film over these permeation tests. (orig.)

  9. Hydrogen-powered lawn mower

    Energy Technology Data Exchange (ETDEWEB)

    Yvon, K.; Lorenzoni, J.-L. (Geneva Univ. (Switzerland). Lab. de Cristallographie)


    We present a hydrogen-powered lawn mower which was adapted from a commercial model running on gasoline. The necessary modifications include adjustments to the carburettor and the insulation of a hydrogen reservoir containing about 5 kg of a metal hydride powder. Hydrogen is obtained by desorption of that powder at ambient temperature and 2 - 20 bar pressure. The reservoir is rechargeable at a hydrogen pressure of about 25 bar within less than 1 h. One charge lasts about 40 min. corresponding to about 800 m[sup 2] of cut lawn. The engine shows a reduced noise level and no tendency to backfiring. The prototype has run successfully for more than 1 year. (Author)

  10. Heat-integrated liquid-desorption exchanger (HILDE) for CO2 desorption

    NARCIS (Netherlands)

    Ham, L.V. van der; Khakharia, P.M.; Goetheer, E.L.V.


    A novel type of separating heat exchanger, called a heat-integrated liquid-desorption exchanger (HILDE), applied to a typical CO2 desorption process, has been investigated both numerically and experimentally. Process simulations, hydrodynamic and mass transfer experiments, and a preliminary cost

  11. Density functional theory (DFT) studies of hydrogen rich solids and boron carbide under extreme conditions (United States)

    Shamp, Andrew James

    Since the first prediction that compressed hydrogen would metallize in 1935 and the further prediction that the metallic allotrope would be a superconductor at high temperatures, metallic hydrogen has been termed the "holy grail" of high-pressure science. A tremendous amount of theoretical and experimental research has been carried out, with the ultimate goal of metallizing hydrogen via the application of external pressure. It has been previously proposed that doping hydrogen with another element can lower the pressure at which metallization occurs. A number of experimental and theoretical studies have investigated doping hydrogen by either a group XIII or XIV element. Experiments in diamond anvil cells have illustrated that it is indeed possible to synthesize hydrogen-rich phases under conditions of extreme pressures, and SiH4 (H2)2, GeH4(H2) n, and Xe(H2)n have been shown to behave as true compounds. The focus herein is on the theoretical exploration of hydrogen-rich phases with novel stoichiometries, which contain a dopant element up to pressures of 350 GPa. In particular, the alkali-metal and alkaline Earth metal polyhydrides (MHn where n > 1) have been considered. Within this thesis the XtalOpt evolutionary algorithm was employed in order to complete this work, and predict the most stable structures of cesium and beryllium polyhydrides under pressure. In addition, we explore the possibility of mixing excess hydrogen with an electronegative element, iodine and phosphorus. The phases found are examined via detailed first principles calculations. In addition, because of its outstanding hardness, thermodynamic stability, low density, electronic properties, thermal stability, and high melting point boron carbide has many uses: i.e. as a refractory material, in abrasive powders and ballistics, as a neutron radiation absorbent, and in electronic applications. However, little is known about the behavior of boron carbide when under the external stress of pressure. The

  12. Trapping of hydrogen and helium at dislocations in tungsten: an ab initio study (United States)

    Bakaev, A.; Grigorev, P.; Terentyev, D.; Bakaeva, A.; Zhurkin, E. E.; Mastrikov, Yu. A.


    The interaction of H or He atoms with a core of edge and screw dislocations (SDs), with Burgers vector a 0/2≤ft , is studied by means of ab initio calculations. The results show that the edge dislocations are stronger traps for H and He compared to the SDs, while the H/He affinity to both types of dislocation is significantly weaker than to a single vacancy. The lowest energy atomic configurations are rationalized on the basis of the charge density distribution and elasticity theory considerations. The results obtained contribute to the rationalization of the thermal desorption spectroscopy analysis by attributing certain peaks of the release of plasma components to the detrapping from dislocations. Complementary molecular statics (MS) calculations are performed to validate the accuracy of the recently developed W-H-He embedded atom method (EAM) and bond-order potentials. It is revealed that the EAM potential can reproduce correctly the magnitude of the interaction of H with both dislocations as compared to the ab initio results. All the potentials underestimate significantly the He-dislocation interaction and cannot describe correctly the lowest energy positions for H and He around the dislocation core. The reason for the discrepancy between ab initio and the MS results is rationalized by the analysis of the fully relaxed atomic configurations.

  13. Hydrogen in semiconductors

    CERN Document Server

    Pankove, Jacques I


    Hydrogen plays an important role in silicon technology, having a profound effect on a wide range of properties. Thus, the study of hydrogen in semiconductors has received much attention from an interdisciplinary assortment of researchers. This sixteen-chapter volume provides a comprehensive review of the field, including a discussion of hydrogenation methods, the use of hydrogen to passivate defects, the use of hydrogen to neutralize deep levels, shallow acceptors and shallow donors in silicon, vibrational spectroscopy, and hydrogen-induced defects in silicon. In addition to this detailed cove

  14. Molecular Dynamics Study of Hydrogen on Alkali-Earth Metal Cations Exchanged X Zeolites

    Directory of Open Access Journals (Sweden)

    Du Xiaoming


    Full Text Available The self-diffusion of hydrogen in Ca2+-, Mg2+- and Ba2+-exchanged X zeolites (Mg46X, Ca46X, and Ba46X has been studied by molecular dynamics (MD simulations for various temperatures and loadings. The results indicate that in the temperature range of 77–298 K and the loading range of 1–80 molecules/cell, the self-diffusion coefficients are found to range from 1.2×10-9 m2·s−1 to 2.3×10-7 m2·s−1 which are in good agreement with the experimental values from the quasielastic neutron scattering (QENS and pulse field gradients nuclear magnetic resonance (PFG NMR measurements. The self-diffusion coefficients decrease with loading due to packing of sorbate-sorbate molecules which causes frequent collusion among hydrogen molecules in pores and increases with increasing temperature because increasing the kinetic energy of the gas molecules enlarges the mean free path of gas molecule. The mechanism of diffusion of hydrogen molecules in these zeolites is transition diffusion. Knudsen diffusion occurs at low loading and the molecular bulk diffusion occurs at higher loading. For given temperature and loading, the self-diffusion coefficients decrease in the order Ba46Xhydrogen on self-diffusion coefficient also is analyzed using radial distribution function (RDF.

  15. A topological study of chemical bonds under pressure: solid hydrogen as a model case. (United States)

    Riffet, Vanessa; Labet, Vanessa; Contreras-García, Julia


    It is now well recognized that a fundamental understanding of the rules that govern chemistry under pressure is still lacking. Hydrogen being the "simplest" element as well as a central core to high pressure physics, we undertake a general study of the changes in the chemical bonding under pressure. We start from a simple trimer unit that has been found in high pressure phases, whose behavior has been found to reveal the basics of hydrogen polymerization under pressure. Making use of bond analysis tools, mainly the NCI (noncovalent interactions) index, we show that polymerization takes place in three steps: dipolar attraction, repulsion and bond formation. The use of a 1D Wigner-Seitz radius allowed us to extend the conclusions to 3D networks and to analyze their degree of polymerization. On the one hand, this approach provides new insight into the polymerization of hydrogen. On the other hand, it shows that complicated molecular solids can be understood from cluster models, where correlated methods can be applied, main differences in solid state arising at the transition points, where breaking/forming of bonds happens at once instead of continuously like in the cluster model.

  16. Spectroscopic and Ab-Initio Studies of π -Type Hydrogen Bonding in Cyclic Alcohols and Amines (United States)

    Ocola, Esther; Laane, Jaan


    Infrared and Raman spectroscopy have been used to investigate several molecules capable of intramolecular π-type hydrogen bonding. Ab-initio calculations have been utilized to complement the experimental work. The cyclic alcohols, 3-cyclopenten-1-ol (3CYPO), 2-cyclopenten-1-ol, 2-cyclohexen-1-ol, and the cyclic amines, 3-cyclopenten-1-amine, 2-aminoindan, 2-cyclopenten-1-amine, 1-aminoindan, and 2-hydroxytetralin have been studied. 3CYPO can exist in four different conformational forms and all were observed in the infrared and Raman spectra. The conformer with the weak π-type intramolecular hydrogen bonding is about 400 cm-1 (1.1 kcal/mole) lower in energy than the other three conformations to which the lowest energy form can interconvert through ring-puckering or internal rotation vibrations. The interconversions and relative energies of all the other molecules were also investigated. In each case the conformation with the lowest energy had a π-type hydrogen bonding.

  17. Interface effects in NaAlH4-carbon nanocomposites for hydrogen storage

    NARCIS (Netherlands)

    Gao, Jinbao|info:eu-repo/dai/nl/315029633; Ngene, Peter|info:eu-repo/dai/nl/314121684; Herrich, Monika; Xia, Wei; Gutfleisch, Oliver; Muhler, Martin; De Jong, Krijn P.|info:eu-repo/dai/nl/06885580X; De Jongh, Petra E.|info:eu-repo/dai/nl/186125372


    For practical solid-state hydrogen storage, reversibility under mild conditions is crucial. Complex metal hydrides such as NaAlH4 and LiBH4 have attractive hydrogen contents. However, hydrogen release and especially uptake after desorption are sluggish and require high temperatures and pressures.

  18. Catalytically Enhanced Hydrogen Sorption in Mg-MgH2 by Coupling Vanadium-Based Catalyst and Carbon Nanotubes

    Directory of Open Access Journals (Sweden)

    Atikah Kadri


    Full Text Available Mg (MgH2-based composites, using carbon nanotubes (CNTs and pre-synthesized vanadium-based complex (VCat as the catalysts, were prepared by high-energy ball milling technique. The synergistic effect of coupling CNTs and VCat in MgH2 was observed for an ultra-fast absorption rate of 6.50 wt. % of hydrogen per minute and 6.50 wt. % of hydrogen release in 10 min at 200 °C and 300 °C, respectively. The temperature programmed desorption (TPD results reveal that coupling VCat and CNTs reduces both peak and onset temperatures by more than 60 °C and 114 °C, respectively. In addition, the presence of both VCat and CNTs reduces the enthalpy and entropy of desorption of about 7 kJ/mol H2 and 11 J/mol H2·K, respectively, as compared to those of the commercial MgH2, which ascribe to the decrease of desorption temperature. From the study of the effect of CNTs milling time, it is shown that partially destroyed CNTs (shorter milling time are better to enhance the hydrogen sorption performance.

  19. Modulation of electrochemical hydrogen evolution rate by araliphatic thiol monolayers on gold (United States)

    Muglali, Mutlu I.; Erbe, Andreas; Chen, Ying; Barth, Christoph; Koelsch, Patrick; Rohwerder, Michael


    Electroreductive desorption of a highly ordered self-assembled monolayer (SAM) formed by the araliphatic thiol (4-(4-(4-pyridyl)phenyl)phenyl)methanethiol leads to a concurrent rapid hydrogen evolution reaction (HER). The desorption process and resulting interfacial structure were investigated by voltammetric techniques, in situ spectroscopic ellipsometry, and in situ vibrational sum–frequency–generation (SFG) spectroscopy. Voltammetric experiments on SAM-modified electrodes exhibit extraordinarily high peak currents, which di er between Au(111) and polycrystalline Au substrates. Association of reductive desorption with HER is shown to be the origin of the observed excess cathodic charges. The studied SAM preserves its two–dimensional order near Au surface throughout a fast voltammetric scan even when the vertex potential is set several hundred millivolt beyond the desorption potential. A model is developed for the explanation of the observed rapid HER involving ordering and pre–orientation of water present in the nanometer–sized reaction volume between desorbed SAM and the Au electrode, by the structurally extremely stable monolayer, leading to the observed catalysis of the HER. PMID:24235778

  20. Hydrogen Absorption in Metal Thin Films and Heterostructures Investigated in Situ with Neutron and X-ray Scattering

    Directory of Open Access Journals (Sweden)

    Sara J. Callori


    Full Text Available Due to hydrogen possessing a relatively large neutron scattering length, hydrogen absorption and desorption behaviors in metal thin films can straightforwardly be investigated by neutron reflectometry. However, to further elucidate the chemical structure of the hydrogen absorbing materials, complementary techniques such as high resolution X-ray reflectometry and diffraction remain important too. Examples of work on such systems include Nb- and Pd-based multilayers, where Nb and Pd both have strong affinity to hydrogen. W/Nb and Fe/Nb multilayers were measured in situ with unpolarized and polarized neutron reflectometry under hydrogen gas charging conditions. The gas-pressure/hydrogen-concentration dependence, the hydrogen-induced macroscopic film swelling as well as the increase in crystal lattice plane distances of the films were determined. Ferromagnetic-Co/Pd multilayers were studied with polarized neutron reflectometry and in situ ferromagnetic resonance measurements to understand the effect of hydrogen absorption on the magnetic properties of the system. This electronic effect enables a novel approach for hydrogen sensing using a magnetic readout scheme.

  1. Salt Tolerance of Desorption Electrospray Ionization (DESI)

    Energy Technology Data Exchange (ETDEWEB)

    Jackson, Ayanna U. [Purdue University; Talaty, Nari [Purdue University; Cooks, R G [Purdue University; Van Berkel, Gary J [ORNL


    Suppression of ion intensity in the presence of high salt matrices is common in most mass spectrometry ionization techniques. Desorption electrospray ionization (DESI) is an ionization method that exhibits salt tolerance, and this is investigated. DESI analysis was performed on three different drug mixtures in the presence of 0, 0.2, 2, 5, 10, and 20% NaCl:KCl weight by volume from seven different surfaces. At physiological concentrations individual drugs in each mixture were observed with each surface. Collision-induced dissociation (CID) was used to provide additional confirmation for select compounds. Multiple stage experiments, to MS5, were performed for select compounds. Even in the absence of added salt, the benzodiazepine containing mixture yielded sodium and potassium adducts of carbamazepine which masked the ions of interest. These adducts were eliminated by adding 0.1% 7M ammonium acetate to the standard methanol:water (1:1) spray solvent. Comparison of the salt tolerance of DESI with that of electrospray ionization (ESI) demonstrated much better signal/noise characteristics for DESI in this study. The salt tolerance of DESI was also studied by performing limit of detection and dynamic range experiments. Even at a salt concentration significantly above physiological concentrations, select surfaces were effective in providing spectra that allowed the ready identification of the compounds of interest. The already high salt tolerance of DESI can be optimized further by appropriate choices of surface and spray solution.

  2. Anisotropy of hydrogen diffusion in nickel single crystals: the effects of self-stress and hydrogen concentration on diffusion (United States)

    Li, J.; Oudriss, A.; Metsue, A.; Bouhattate, J.; Feaugas, X.


    Hydrogen diffusion has an important role in solute-dependent hydrogen embrittlement in metals and metallic alloys. In spite of extensive studies, the complexity of hydrogen diffusion in solids remains a phenomenon that needs to be clarified. In this paper, we investigate the anisotropy of hydrogen diffusion in pure nickel single crystals using both an experimental approach and a thermodynamic development. As a first approximation, experimental data from electrochemical permeation and thermal desorption spectroscopy are described using the classical Fick’s laws and an apparent diffusion tensor. Within a thermodynamic framework, the diffusion equation can be derived from Fick’s laws with an apparent diffusion coefficient which contains an added solute content dependent term β. This term is due to the elastic strain field associated with the insertion of solute atoms. For nickel crystals, the dependence of β on the crystallographic orientation arises from the elastic anisotropy. Additionally, our results elucidate the discrepancies between the thermodynamic model and experimental observations of the effect of the solute concentration on the diffusion process. Moreover, this highlights the importance of the impact of hydrogen on vacancy formation and the subsequent consequences on the anisotropy of the apparent diffusion coefficient.

  3. Kinetics of ethylene oxide desorption from sterilized materials. (United States)

    Mendes, Gisela C; Brandão, Teresa R S; Silva, Cristina L M


    Ethylene oxide gas is commonly used to sterilize medical devices, and concerns about using this agent on biological systems are well-established. Medical devices sterilized by ethylene oxide must be properly aerated to remove residual gas and by-products. In this work, kinetics of ethylene oxide desorption from different sterilized materials were studied in a range of aeration temperatures. The experimental data were well-described by a Fickian diffusion mass transfer behavior, and diffusivities were estimated for two textile and two polymeric materials within the temperature range of 1.5 to 59.0 degrees C. The results will allow predictions of ethylene oxide desorption, which is a key step for the design of sterilization/aeration processes, contributing to an efficient removal of residual ethylene oxide content.

  4. Unconventional resource's production under desorption-induced effects

    Directory of Open Access Journals (Sweden)

    S. Sina Hosseini Boosari


    We have developed a numerical model to study the effect of changes in porosity, permeability and compaction on four major U.S. shale formations considering their Langmuir isotherm desorption behavior. These resources include; Marcellus, New Albany, Barnett and Haynesville Shales. First, we introduced a model that is a physical transport of single-phase gas flow in shale porous rock. Later, the governing equations are implemented into a one-dimensional numerical model and solved using a fully implicit solution method. It is found that the natural gas production is substantially affected by desorption-induced porosity/permeability changes and geomechancis. This paper provides valuable insights into accurate modeling of unconventional reservoirs that is more significant when an even small correction to the future production prediction can enormously contribute to the U.S. economy.

  5. Preparation of Si-carbon nanotube composite by decomposition of tetramethylsilane (TMS and its hydrogen storage property

    Directory of Open Access Journals (Sweden)

    Tatsumi Ishihara, Masashi Nakasu, Isamu Yasuda and Hiroshige Matsumoto


    Full Text Available Hydrogen storage property of Si-carbon nanotube composite was studied. It was found that the carbon nanotube coated Si particle was prepared by the decomposition of tetramethylsilane by using Ni catalyst. The obtained composite was consisted of the spherical Si particle with 300 nm diameter and the surface of Si particle was coated with carbon nanotube with 10 nm diameter. The obtained Si-carbon nanotube composite shows a fairly large hydrogen storage capacity of 2.5 wt%. The amount of storage H2 increased with increasing the preparation temperature and the largest hydrogen storage amount could be achieved at 1273 K for 6 h. Fairly large hydrogen storage capacity could be sustained after 3 cycles of adsorption and desorption.

  6. ESR studies of spin-polarized atomic hydrogen using a 114-GHz heterodyne spectrometer

    Energy Technology Data Exchange (ETDEWEB)

    Statt, B.W.; Hardy, W.N.; Berlinsky, A.J.; Klein, E.


    Spin-polarized atomic hydrogen (Harrow-down) gas has been studied using electron spin resonance (ESR) techniques at low temperatures. The ESR apparatus and consequent data analysis required for accurate quantitative results are described in detail. Crucial to the data analysis is the ability to confine the sample of Harrow-down gas inside a liquid helium-coated microwave cavity where the magnetic field and temperature are constant. Results obtained so far are reported, which include the first detailed study of the one-body surface relaxation rate due to microscopic magnetic impurities in the cell walls.

  7. Desorption of 137Cs+ from mosses

    Directory of Open Access Journals (Sweden)



    Full Text Available Mosses are biomonitors that accumulate large amounts of various pollutants, including radionuclides. In this work we investigated the possibility of 137Cs extraction from mosses, as well as the significance of species specificity on the efficiency of 137Cs desorption. Salt and acid solutions were used as extraction media. It was shown that a 5 % solution of both ammonium oxalate and phosphoric acid was able to desorb 81.8 % of 137Cs+ from Homalothecium sericeum, which was 39.9 % more than desorption from water. At the same time, most of the desorbed 137Cs+ was incorporated in crystals that precipitated from the solution. An interspecies difference in respect to 137Cs+ desorption was noticed.

  8. Structural sensitivity studies of ethylene hydrogenation on platinum and rhodium surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Quinlan, M.A. [California Univ., Berkeley, CA (United States). Dept. of Chemistry]|[Lawrence Berkeley National Lab., CA (United States)


    The catalytic hydrogenation of ethylene and hydrogen on the well characterized surfaces of the noble metals platinum and rhodium has been studied for the purposes of determining the relative activity of these two substrates as well as the degree of structure sensitivity. The Pt(111) and the Rh(755) single crystal surfaces,as well as Pt and Rh foils, were employed as substrates to study the effect of surface step structure on reactivity. In addition, vibrational spectroscopy studies were performed for ethylene adsorption on the stepped Rh(755) surface. The catalytic reaction were obtained using a combined ultrahigh vacuum chamber coupled with an atmospheric pressure reaction chamber that functioned as a batch reactor. Samples could be prepared using standard surface science techniques and characterized for surface composition and geometry using Auger Electron Spectroscopy and Low Energy Electron Diffraction. A comparison of the reactivity of Rh(111) with the results from this study on Rh(755) allows a direct determination of the effect of step structure on ethylene hydrogenation activity. Structure sensitivity is expected to exhibit orders of magnitude differences in rate as surface orientation is varied. In this case, no significant differences were found, confirming the structure insensitivity of this reaction over this metal. The turnover frequency of the Rh(111) surface, 5 {times} 10{sup 1} s{sup {minus}1}, is in relatively good agreement with the turnover frequency of 9 {times} 10{sup 1} s{sup {minus}1} measured for the Rh(755) surface. Rate measurements made on the Pt(111) surface and the Pt foil are in excellent agreement, both measuring 3 {times} 10{sup 2} s{sup minus}1. Likewise, it is concluded that no strong structure sensitivity for the platinum surfaces exists. High Resolution Electron Energy Loss Spectroscopy studies of adsorbed ethylene on the Rh(755) surface compare favorably with the ethylidyne spectra obtained on the Rh(111) and Rh(100) surfaces.

  9. Catalytic heat exchangers for small-scale production of hydrogen - feasibility study

    Energy Technology Data Exchange (ETDEWEB)

    Silversand, F. [Catator AB, Lund (Sweden)


    A feasibility study concerning heat-exchanger reactors in small-scale production of hydrogen has been performed on the request of Svenskt Gastekniskt Center AB and SWEP International AB. The basic idea is to implement different catalysts into brazed plate-type heat exchangers. This can be achieved by installing catalytic cylinders in the inlet-and outlet ports of the heat exchangers or through treatment of the plates to render them catalytically active. It is also possible to sandwich catalytically active wire meshes between the plates. Experiments concerning steam reforming of methanol and methane have been performed in a micro-reactor to gather kinetic data for modelling purposes. Performance calculations concerning heat exchanger reactors have then been conducted with Catator's generic simulation code for catalytic reactors (CatalystExplorer). The simulations clearly demonstrate the technical performance of these reactors. Indeed, the production rate of hydrogen is expected to be about 10 nm{sup 3}/h per litre of heat exchanger. The corresponding value for a conventional steam-reforming unit is about 1 nm{sup 3}/h or less per litre of reactor volume. Also, the compactness and the high degree of integration together with the possibilities of mass production will give an attractive cost for such units. Depending on the demands concerning the purity of the hydrogen it is possible to add secondary catalytic steps like water-gas shifters, methanation and selective oxidation, into a one-train unit, i.e. to design an all-inclusive design. Such reactors can be used for the supply of hydrogen to fuel cells. The production cost for hydrogen can be cut by 60 - 70% through the utilisation of heat exchanger reactors instead of conventional electrolysis. This result is primarily a result of the high price for electricity compared to the feed stock prices in steam reforming. It is important to verify the performance calculations and the simulation results through

  10. Studies of reactor irradiation effect on hydrogen isotope release from vanadium alloy V4Cr4Ti

    Energy Technology Data Exchange (ETDEWEB)

    Kulsartov, T. [Kazakhstan State University, Tole-bi-str. 96a., Almaty (Kazakhstan); Shestakov, V. [Kazakhstan State University, Tole-bi-str. 96a., Almaty (Kazakhstan); Chikhray, Y. [Kazakhstan State University, Tole-bi-str. 96a., Almaty (Kazakhstan); Kenzhin, Y. [Institute of Atomic Energy NNC RK, Krasnoarmeyskaya-str. 10, Kurchatov (Kazakhstan); Kolbayenkov, A. [Institute of Atomic Energy NNC RK, Krasnoarmeyskaya-str. 10, Kurchatov (Kazakhstan); Tazhibayeva, I. [National Nuclear Center, Lenin-str. 6, Kurchatov (Kazakhstan)


    Vanadium alloys are most promising materials being considered for lithium blanket-breeder in future fusion reactors. The primary reason for these stems from good combination of physical-mechanical and radiation properties of vanadium alloys. In operational conditions of fusion reactors the very important issue is behavior of vanadium alloy with respect to hydrogen isotopes under neutron and gamma irradiation. This paper shows results of the experimental studies of reactor irradiation influence on parameters of hydrogen release from vanadium alloys. Experiments were carried out for various levels of reactor irradiation and showed the effect of irradiation on parameters of hydrogen release from vanadium alloy V4Cr4Ti.

  11. Computational mechanistic study of the hydrogenation of carbonate to methanol catalyzed by the Ru(II)PNN complex. (United States)

    Li, Haixia; Wen, Mingwei; Wang, Zhi-Xiang


    Density functional theory computations have been carried out to study the mechanism of hydrogenation-based transformation of dimethyl carbonate to methanol, catalyzed by Ru(II)PNN catalyst. The energetic results show that the catalytic transformation includes three sequential stages consistently involving the catalyst: (stage I) transformation of dimethyl carbonate (3) to methyl formate (5) and methanol; (stage II) transformation of methyl formate 5 to formaldehyde and methanol; (stage III) hydrogenation of formaldehyde to methanol. Stages I and II proceed similarly and follow three steps: hydrogen activation, formation of a hemiacetal intermediate via stepwise hydrogen transfer to dimethyl carbonate in stage I or methyl fomate in stage II, and subsequent decomposition of the hemiacetal intermediate to afford methanol. Hydrogenation via carbonyl insertion into the Ru-H bond is less favorable than the stepwise hydrogen-transfer mechanism. Decomposition of hemiacetal takes places by first breaking the hemiacetal O-H bond to give an alkoxide complex, followed by deprotonation of the benzylic arm ligand to the adjacent methoxy group. Comparing the hydrogenation steps in the three stages, hydrogenation in stage I is most difficult, that in stage II is less difficult, and that in stage III is easiest in terms of both kinetics and thermodynamics. This can be ascribed to the stronger electrophilicity of the carbonyl group in methyl formate or formaldehyde than that in dimethyl carbonate and fewer steric effects between the catalyst and methyl formate or formaldehyde than that between the catalyst and dimethyl carbonate. Thermodynamically, both stages I and II are uphill, but stage III is downhill significantly, which is the driving force for the catalytic transformation. The study indicates that the methanol product could facilitate the hydrogen activation involved in the transformation, implying that transformation could be accelerated by initially adding methanol.

  12. Hydrogen production by reforming of liquid hydrocarbons in a membrane reactor for portable power generation-Experimental studies (United States)

    Damle, Ashok S.

    One of the most promising technologies for lightweight, compact, portable power generation is proton exchange membrane (PEM) fuel cells. PEM fuel cells, however, require a source of pure hydrogen. Steam reforming of hydrocarbons in an integrated membrane reactor has potential to provide pure hydrogen in a compact system. Continuous separation of product hydrogen from the reforming gas mixture is expected to increase the yield of hydrogen significantly as predicted by model simulations. In the laboratory-scale experimental studies reported here steam reforming of liquid hydrocarbon fuels, butane, methanol and Clearlite ® was conducted to produce pure hydrogen in a single step membrane reformer using commercially available Pd-Ag foil membranes and reforming/WGS catalysts. All of the experimental results demonstrated increase in hydrocarbon conversion due to hydrogen separation when compared with the hydrocarbon conversion without any hydrogen separation. Increase in hydrogen recovery was also shown to result in corresponding increase in hydrocarbon conversion in these studies demonstrating the basic concept. The experiments also provided insight into the effect of individual variables such as pressure, temperature, gas space velocity, and steam to carbon ratio. Steam reforming of butane was found to be limited by reaction kinetics for the experimental conditions used: catalysts used, average gas space velocity, and the reactor characteristics of surface area to volume ratio. Steam reforming of methanol in the presence of only WGS catalyst on the other hand indicated that the membrane reactor performance was limited by membrane permeation, especially at lower temperatures and lower feed pressures due to slower reconstitution of CO and H 2 into methane thus maintaining high hydrogen partial pressures in the reacting gas mixture. The limited amount of data collected with steam reforming of Clearlite ® indicated very good match between theoretical predictions and

  13. Long-Term Cycling of the Magnesium Hydrogen System

    DEFF Research Database (Denmark)

    Pedersen, Allan Schrøder; Kjøller, John; Larsen, Bent


    Magnesium powder with a grain size of approximately 50γm was hydrogenated for 30 min and dehydrogenated the same time at 390°C, 515 times. A moderate loss in hydrogen storage capacity was observed and was ascribed to a measured decrease in reaction kinetics as the cycle number increased. The time...... for maximum hydrogen absorption was found to depend significantly on cycle number while the time for maximum desorption was found to be virtually independent of cycle number....

  14. Internal friction and gas desorption of {C}/{C} composites (United States)

    Serizawa, H.; Sato, S.; Kohyama, A.


    {C}/{C} composites are the most promising candidates as high heat flux component materials, where temperature dependence of mechanical properties and gas desorption behavior at elevated temperature are important properties. At the beginning, the newly developed internal friction measurement apparatus, which enables the accurate measurement of dynamic elastic properties up to 1373 K along with the measurement of gas desorption behavior, was used. The materials studied were unidirectional (UD) {C}/{C} composites reinforced with mesophase pitch-based carbon fibers, which were heat treated at temperatures ranging from 1473 to 2773 K which produced a variety of graphitized microstructures. Two-dimensional (2D) {C}/{C} composites reinfored with flat woven fabrics of PAN type carbon fibers were also studied. These materials were heat treated at 1873 K. From the temperature spectrum of internal friction of 2D {C}/{C} composites, these internal friction peaks were detected and were related to gas desorption. Also the temperature dependence of Young's modulus of UD {C}/{C} composites, negative and positive dependence of Young's modulus were observed reflecting microstructure changes resulting from the heat treatments.

  15. Oxygen Sorption and Desorption Properties of Selected Lanthanum Manganites and Lanthanum Ferrite Manganites

    DEFF Research Database (Denmark)

    Nielsen, Jimmi; Skou, Eivind M.; Jacobsen, Torben


    Temperature‐programmed desorption (TPD) with a carrier gas was used to study the oxygen sorption and desorption properties of oxidation catalysts and solid‐oxide fuel cell (SOFC) cathode materials (La0.85Sr0.15)0.95MnO3+δ (LSM) and La0.60Sr0.40Fe0.80Mn0.20O3‐δ (LSFM). The powders were characteriz...

  16. Comparative study of irradiated and hydrogen implantation damaged German RPV steels from PAS point of view

    Energy Technology Data Exchange (ETDEWEB)

    Pecko, Stanislav, E-mail:; Sojak, Stanislav; Slugeň, Vladimír


    Highlights: • We used positron annihilation spectroscopy to study German RPV steels. • We examine microstructural changes in the studied specimens. • Simulation of neutron irradiation was performed by hydrogen ion implantation. • No large voids or vacancy clusters were formed due to irradiation or implantation. - Abstract: Commercial German reactor pressure vessel (RPV) steels were studied by positron annihilation lifetime spectroscopy (PALS). This unique non-destructive method can be effectively applied for the evaluation of microstructural changes and for the analysis of degradation of reactor steels due to neutron irradiation and proton implantation. Studied specimens of German reactor pressure vessel steels are originally from CARINA/CARISMA program. Eight specimens were measured in as-received state and two specimens were irradiated by neutrons in German experimental reactor VAK (Versuchsatomkraftwerk Kahl) in the 1980s. One of the specimens which was also in as-received and neutron irradiated condition was also used for simulation of neutron damage by hydrogen nuclei implantation. Defects with the size of about 1–2 vacancies with relatively small contribution (with intensity on the level of 20–40%) were observed in “as-received” steels. A significant increase in the size of the induced defects due to neutron damage was observed at a level of 2–3 vacancies in the irradiated specimens. The size and intensity of defects reached a similar level as in the specimens irradiated in nuclear reactor due to hydrogen ions implantation with energy of 100 keV (up to the depth <500 nm). This could confirm the ability to simulate neutron damage by ion implantation.

  17. Catalytic effects of TiF3 on hydrogen spillover on Pt/carbon for hydrogen storage. (United States)

    Chen, Hao; Yang, Ralph T


    Recent studies have shown that using the hydrogen spillover phenomena is a promising approach for developing new materials for hydrogen storage at ambient temperature. However, the rates need to be improved. Significant catalytic effects on both spillover (i.e., adsorption) and reverse spillover (i.e., desorption) on Pt-doped carbon by TiF(3) were found. By doping 2 wt % TiF(3) on the Pt-doped Maxsorb (a superactivated carbon), both adsorption and desorption rates were significantly increased while the storage capacity decreased only slightly due to decreased surface areas. The effect of the heat treatment temperature (473 K vs 673 K) of the doped TiF(3) on its catalytic effects was also studied. XPS analyses showed that C-F bonds were formed upon heat treatment and that the amount of C-F bonds increased with the heat treatment temperature. The catalytic effects also increased with the heat treatment temperature, indicating that the catalytic mechanism possibly involved the formation of C-F bonds on the carbon edge sites. In addition, the issue of proper sample preparation of Pt/carbon was briefly addressed; missteps in metal doping and consequently poor metal dispersion will result in significantly diminished spillover enhancements (Stadie et al.).

  18. Studies of Hydrogen sorption on Mesoporous Carbon composite modified with adsorbed Palladium

    NARCIS (Netherlands)

    Telbiz, G.M.; Gerda, V.|info:eu-repo/dai/nl/318753928; Kobylinska, N.G.; Zaitsev, V.M.; Fraissard, J.


    Ordered mesoporous carbon composite based on the matrix synthesis protocol using mesoporous oxides as a template was prepared and step-by-step structure formation was followed by X-ray diffraction, FTIR, N2 adsorption desorption and TPD mass-spectrometry. It was shown that property of composite is

  19. Sorption and desorption of tritiated water vapor on piping materials of nuclear fusion reactor

    Energy Technology Data Exchange (ETDEWEB)

    Tanaka, Satoru; Ohmori, Rumi [Tokyo Univ. (Japan). Faculty of Engineering


    Sorption and desorption of D{sub 2}O on Cr{sub 2}O{sub 3}, NiO, SS316 powders were studied at ambient temperature. When D{sub 2}O were contacted with samples after drying at 303K, broad peak was observed at 2100-2700cm{sup -1} on Cr{sub 2}O{sub 3} and NiO. Sorption and desorption rate depended on wave numbers. Isotope exchange rate with H{sub 2}O vapor was faster than dry desorption rate. By heating pretreatment, sorption amount and desorption rate for Cr{sub 2}O{sub 3} and NiO decreased. For SS316, broad peak was observed only after heating pretreatment at 673K. (author)

  20. Project Maghreb - Europe: Solar Production of Hydrogen. Phase I: Feasibility and opportunity study of the project; Projet Maghreb - Europe: Production d'hydrogene solaire. Phase I: Etude d'opportunite et de faisabilite du projet

    Energy Technology Data Exchange (ETDEWEB)

    Mahmah, Bouziane; Belhamel, Maiouf; Chader, Samira; M' Raoui, Abdelhamid; Harouadi, Farid; Etievant, Claude; Lechevalier, Steve; Cherigui, Abdel-Nasser


    During the 16th World Hydrogen Energy Conference which held on June 13-16, 2006, in Lyon (France), an important project appeared, the Maghreb-Europe Project for production and export of solar hydrogen, proposed in the Algiers Declaration of the hydrogen of origin renewable and directed by the researchers efforts of the Renewable Energies Development Center of Algiers (CDER) and members of the European company of Hydrogen Technologies (CETH). The present introductory communication exposes a scientific study on the appropriateness and the feasibility of the Project, as well as the objectives, missions and the fundamental elements for a scientific and technique accompaniment of this important project. (auth)


    Directory of Open Access Journals (Sweden)

    Blazheyevskiy M.Ye.,


    Full Text Available Introduction. It is known that reactive oxygen species (ROS generated in vivo by cell aerobic metabolism cause multiple damage in different cell organelles and kill not only obligate anaerobes and microaerophilles, but also aerobes. ROS generated by phagocytes and representatives of normal microflora are an important component of macroorganism defense from most pathogens, which is explained by their ability to damage different biological structures. ROS have high reactivity and let us use them in vitro as effective biocides. Hydrogen peroxide is widely used in many industries, in particular, in medicine and veterinary as antiseptic and disinfectant agent due to its safety for environment and broad spectrum of antimicrobial activity including spore-forming bacteria. However, in the recent years certain decrease of background sensitivity of microorganisms to hydrogen peroxide and occurrence of resistant strains of pathogenic microorganisms to this agent has been noted. The aim of this work is to carry out a comparative study of antimicrobial activity of hydrogen peroxide, peroxydisuccinic acid (PDSA, monoperoxysuccinic acid (MPSA, and mixture of PDSA and hydrogen peroxide (Н2О2. Materials and methods. The substances of peroxydisuccinic acid (PDSA and monoperoxysuccinic acid (MPSA were prepared by well known methods. The following test-strains were used to assess antimicrobial activity of the agents: Staphylococcus aureus АТСС 25923, Escherichia coli АТСС 25922, Pseudomonas aeruginosa АТСС 27853, Pseudomonas aeruginosa АТСС 9027, Basillus сereus АТСС 10702, Basillus сereus АТСС 96, Basillus subtilis АТСС 6633, Proteus vulgaris ATCC 4636, Candida albicans АТСС 885/653, and Candida albicans АТСС 10231. All disinfectant agents were diluted in distilled water at 40 ºС and stirred. The microbial burden was 2∙109 CFU/ml of the medium, and for kinetic studies 105 CFU/ml of the medium, it was standardizing

  2. Feasibility Study of Hydrogen Production from Existing Nuclear Power Plants Using Alkaline Electrolysis

    Energy Technology Data Exchange (ETDEWEB)

    Dana R. Swalla


    The mid-range industrial market currently consumes 4.2 million metric tons of hydrogen per year and has an annual growth rate of 15% industries in this range require between 100 and 1000 kilograms of hydrogen per day and comprise a wide range of operations such as food hydrogenation, electronic chip fabrication, metals processing and nuclear reactor chemistry modulation.

  3. Reversible hydrogen storage by NaAlH4 confined within a titanium-functionalized MOF-74(Mg) nanoreactor. (United States)

    Stavila, Vitalie; Bhakta, Raghunandan K; Alam, Todd M; Majzoub, Eric H; Allendorf, Mark D


    We demonstrate that NaAlH(4) confined within the nanopores of a titanium-functionalized metal-organic framework (MOF) template MOF-74(Mg) can reversibly store hydrogen with minimal loss of capacity. Hydride-infiltrated samples were synthesized by melt infiltration, achieving loadings up to 21 wt %. MOF-74(Mg) possesses one-dimensional, 12 Å channels lined with Mg atoms having open coordination sites, which can serve as sites for Ti catalyst stabilization. MOF-74(Mg) is stable under repeated hydrogen desorption and hydride regeneration cycles, allowing it to serve as a "nanoreactor". Confining NaAlH(4) within these pores alters the decomposition pathway by eliminating the stable intermediate Na(3)AlH(6) phase observed during bulk decomposition and proceeding directly to NaH, Al, and H(2), in agreement with theory. The onset of hydrogen desorption for both Ti-doped and undoped nano-NaAlH(4)@MOF-74(Mg) is ∼50 °C, nearly 100 °C lower than bulk NaAlH(4). However, the presence of titanium is not necessary for this increase in desorption kinetics but enables rehydriding to be almost fully reversible. Isothermal kinetic studies indicate that the activation energy for H(2) desorption is reduced from 79.5 kJ mol(-1) in bulk Ti-doped NaAlH(4) to 57.4 kJ mol(-1) for nanoconfined NaAlH(4). The structural properties of nano-NaAlH(4)@MOF-74(Mg) were probed using (23)Na and (27)Al solid-state MAS NMR, which indicates that the hydride is not decomposed during infiltration and that Al is present as tetrahedral AlH(4)(-) anions prior to desorption and as Al metal after desorption. Because of the highly ordered MOF structure and monodisperse pore dimensions, our results allow key template features to be identified to ensure reversible, low-temperature hydrogen storage.

  4. A comparative study of the physicochemical properties of perfluorinated and hydrogenated amphiphiles. (United States)

    Blanco, Elena; González-Pérez, Alfredo; Ruso, Juan M; Pedrido, Rosa; Prieto, Gerardo; Sarmiento, Félix


    In this work we studied and compared the physicochemical properties of perfluorinated (sodium perfluoroheptanoate, C7FONa, and perfluorooctanoate, C8FONa) and hydrogenated (sodium octanoate, C8HONa, decanoate, C10HONa, and dodecanoate, C12HONa) amphiphiles. First, we determined their Krafft points to study the solubility and appropriate temperature range of micellization of these compounds. The critical micelle concentration (cmc) and ionization degree of micellization (beta) as a function of temperature (T) were estimated from conductivity data. Plots of cmc vs T appear to follow the typical U-shaped curve with a minimum T(min). The results show that the surfactants with CF2/CH2 ratio of 1.5 between alkyl chains (C12HONa-C8FONa and C10HONa-C7FONa) have nearly the same minimum value for cmc against temperature. The comparison between the cmc of hydrogenated amphiphiles and the corresponding perfluorinated amphiphiles must be done at this point. Thermodynamic functions of micellization were obtained by applying different theoretical models and choosing the one that best fit our experimental data. Although perfluorinated and hydrogenated amphiphiles present similar thermodynamic behavior, we have found a variation of 1.3 to 1.7 in the CF2/CH2 ratio, which did not remain constant with temperature. In the second part of this study the apparent molar volumes and adiabatic compressibilities were determined from density and ultrasound velocity measurements. Apparent molar volumes at infinite dilution presented the ratio 1.5 between alkyl chains again. However, apparent molar volumes upon micellization for sodium perfluoroheptanoate indicated a different aggregation pattern.

  5. Chlorific efficiency of coal hydrogenation

    Energy Technology Data Exchange (ETDEWEB)

    Schappert, H.


    In studies on the calorific efficiency of coal hydrogenation, the efficiency for H/sub 2/ production was calculated to be 26%, the efficiency for hydrogenation was calculated to be 49%, and the efficiency of hydrogenation including H/sub 2/ production was 27.2%. The efficiency of hydrogenation plus hydrogen production was almost equal to the efficiency of hydrogen production alone, even though this was not expected because of the total energy calculated in the efficiency of hydrogenation proper. It was entirely possible, but did not affect computations, that the efficiency of one or the other components of hydrogenation process differed somewhat from 49%. The average efficiency for all cases was 49%. However, when hydrogen was not bought, but was produced--(efficiency of hydrogen production was 26%, not 100%-- then the total energy changed and the efficiency of hydrogen production and combination was not 26%, but 13%. This lower value explained the drop of hydrogenation efficiency to 27.2%.

  6. Studies on the effect of hydrogen doping during deposition of Al:ZnO films using RF magnetron sputtering

    Energy Technology Data Exchange (ETDEWEB)

    Shantheyanda, Bojanna P. [Department of Electrical Engineering and Computer Science, University of Central Florida, Orlando, FL 32816 (United States); Sundaram, Kalpathy B., E-mail: [Department of Electrical Engineering and Computer Science, University of Central Florida, Orlando, FL 32816 (United States); Shiradkar, Narendra S. [Department of Electrical Engineering and Computer Science, University of Central Florida, Orlando, FL 32816 (United States)


    Aluminum doped ZnO (ZnO:Al) films were deposited using rf magnetron sputtering in the presence of hydrogen gas in the chamber. A comparative study of the films deposited with and without hydrogen was performed. The XPS studies indicated that the decrease in resistivity of ZnO:Al films with the introduction of hydrogen gas is attributed to the reduced adsorption of oxygen species in the film grain boundaries. The average percentage transmission in the visible region of the films was around 92-95% and band gap was found to be about in the range of 3.15-3.17 eV. The lowest resistivity of 1.8 Multiplication-Sign 10{sup -4} {Omega} cm was achieved for the ZnO:Al film deposited with hydrogen.

  7. The Design and Development of Enhanced Thermal Desorption Products

    Directory of Open Access Journals (Sweden)

    R. Humble


    Full Text Available This research study is based on a knowledge-transfer collaboration between The National Centre for Product Design and Development Research (PDR and Markes International Ltd. The aim of the two-year collaboration has been to implement design tools and techniques for the development of enhanced thermal desorption products. Thermal desorption is a highly-specialised technique for the analysis of trace-level volatile organic compounds. This technique allows minute quantities of these compounds to be measured; however, there is an increasing demand from customers for greater sensitivity over a wider range of applications, which means new design methodologies need to be evaluated. The thermal desorption process combines a number of disparate chemical, thermal and mechanical disciplines, and the major design constraints arise from the need to cycle the sample through extremes in temperature. Following the implementation of a comprehensive product design specification, detailed design solutions have been developed using the latest 3D CAD techniques. The impact of the advanced design techniques is assessed in terms of improved product performance and reduced development times, and the wider implications of new product development within small companies are highlighted.  

  8. Adsorption and Desorption of Nitrogen and Water Vapor by clay (United States)

    Cui, Deshan; Chen, Qiong; Xiang, Wei; Huang, Wei


    Adsorption and desorption of nitrogen and water vapor by clay has a significant impact on unsaturated soil physical and mechanical properties. In order to study the adsorption and desorption characteristics of nitrogen and water vapor by montmorillonite, kaolin and sliding zone soils, the Autosorb-iQ specific surface area and pore size analyzer instrument of United State was taken to carry out the analysis test. The adsorption and desorption of nitrogen at 77K and water vapor at 293K on clay sample were conducted. The theories of BET, FHH and hydration energy were taken to calculate the specific surface, surface fractal dimension and adsorption energy. The results show that the calculated specific surface of water vapor by clay is bigger than nitrogen adsorption test because clay can adsorb more water vapor molecule than nitrogen. Smaller and polar water vapor molecule can access the micropore and then adsorb on the mineral surface and mineral intralayer, which make the mineral surface cations hydrate and the mineral surface smoother. Bigger and nonpolar nitrogen molecule can not enter into the micropore as water vapor molecule and has weak interaction with clay surface.

  9. A photoelectrochemical cell for the study of the photosensitive materials used in solar-hydrogen energy

    Energy Technology Data Exchange (ETDEWEB)

    Ardelean, P; Indrea, E; Silipas, T D; Mihailescu, G H; Suciu, Ramona-Crina; Dreve, Simina Virginia; Moldovan, Z; Rosu, Marcela Corina [National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath, 400293 Cluj-Napoca (Romania); Ardelean, C, E-mail: petru.ardelean@itim-cj.r [Technical University of Cluj-Napoca, Department of Automatization and Computers, 26-28 Gheorghe Baritiu, 400027 Cluj-Napoca (Romania)


    It was built a versatile photoelectrochemical cell devoted to the comparative study of the photosensitive materials used as photoelectrodes in solar-hydrogen production. The experimental arrangement makes possible a relative evaluation of the electrodes properties by the measurement of the electric parameters, giving directly I = f (U) for the cell electric circuit with and without an external electrical bias. It also gives a direct measurement of the volume of the evolved gases, and an on-line analysis of the gases by the coupled gas chromatograph, or of-line, by a mass spectrometer.

  10. Kinetic study of the selective hydrogenation of styrene over a Pd egg-shell composite catalyst


    Betti,Carolina; Badano,Juan; Lederhos,Cecilia; Maccarrone, María; Carrara, Nicolás; Coloma, Fernando; Quiroga, Mónica; Vera, Carlos


    This is a study on the kinetics of the liquid-phase hydrogenation of styrene to ethylbenzene over a catalyst of palladium supported on an inorganic–organic composite. This support has a better mechanical resistance than other commercial supports, e.g. alumina, and yields catalysts with egg-shell structure and a very thin active Pd layer. Catalytic tests were carried out in a batch reactor by varying temperature, total pressure and styrene initial concentration between 353–393 K, 10–30 bar, an...

  11. Hydrogen-exchange mass spectrometry for the study of intrinsic disorder in proteins. (United States)

    Balasubramaniam, Deepa; Komives, Elizabeth A


    Amide hydrogen/deuterium exchange detected by mass spectrometry (HXMS) is seeing wider use for the identification of intrinsically disordered parts of proteins. In this review, we discuss examples of how discovery of intrinsically disordered regions and their removal can aid in structure determination, biopharmaceutical quality control, the characterization of how post-translational modifications affect weak structuring of disordered regions, the study of coupled folding and binding, and the characterization of amyloid formation. This article is part of a Special Issue entitled: Mass spectrometry in structural biology. Copyright © 2012 Elsevier B.V. All rights reserved.

  12. Realizing nanographene activated by a vacancy to solve hydrogen storage problem (United States)

    Sunnardianto, Gagus Ketut; Maruyama, Isao; Kusakabe, Koichi

    We found a triply hydrogenated vacancy (V111) in nanographene reduces an activation barrier of adsorption-desorption process in both ways in an equal manner from the known values for pristine graphene as well as those of other hydrogenated vacancies of graphene. This finding may give a key to overcome existing problems in the hydrogen uptake and release processes in known hydrogen storage materials, e.g. graphene and organic hydrides (OHs) in near ambient operation temperature. In this study, we used DFT-NEB simulation to estimate the barrier height, which is supported by realized real experiments. We consider a nanographene molecule (VANG) which contains V111 with armchair structure at the periphery. We found interesting feature in comparable values of energy barriers for both hydrogen uptake and release, where hydrogenation process is even a little bit endothermic and dehydrogenation is a little but exothermic nature. Thus, this material structure acts as ``self-catalytic properties'', which has an important role in reducing an energy barrier and as a trapping site for hydrogen serving a new material prevailing other hopeful candidates. The work is supported by JSPS KAKENHI in Science of Atomic Layers\\x9D.

  13. Oxygen- and Lithium-Doped Hybrid Boron-Nitride/Carbon Networks for Hydrogen Storage. (United States)

    Shayeganfar, Farzaneh; Shahsavari, Rouzbeh


    Hydrogen storage capacities have been studied on newly designed three-dimensional pillared boron nitride (PBN) and pillared graphene boron nitride (PGBN). We propose these novel materials based on the covalent connection of BNNTs and graphene sheets, which enhance the surface and free volume for storage within the nanomaterial and increase the gravimetric and volumetric hydrogen uptake capacities. Density functional theory and molecular dynamics simulations show that these lithium- and oxygen-doped pillared structures have improved gravimetric and volumetric hydrogen capacities at room temperature, with values on the order of 9.1-11.6 wt % and 40-60 g/L. Our findings demonstrate that the gravimetric uptake of oxygen- and lithium-doped PBN and PGBN has significantly enhanced the hydrogen sorption and desorption. Calculations for O-doped PGBN yield gravimetric hydrogen uptake capacities greater than 11.6 wt % at room temperature. This increased value is attributed to the pillared morphology, which improves the mechanical properties and increases porosity, as well as the high binding energy between oxygen and GBN. Our results suggest that hybrid carbon/BNNT nanostructures are an excellent candidate for hydrogen storage, owing to the combination of the electron mobility of graphene and the polarized nature of BN at heterojunctions, which enhances the uptake capacity, providing ample opportunities to further tune this hybrid material for efficient hydrogen storage.

  14. Enhanced desorption of cesium from collapsed interlayer regions in vermiculite by hydrothermal treatment with divalent cations

    Energy Technology Data Exchange (ETDEWEB)

    Yin, Xiangbiao, E-mail: [Research Laboratory for Nuclear Reactors, Tokyo Institute of Technology, 2-12-1, Ookayama, Meguro-ku, Tokyo 152-8550 (Japan); Wang, Xinpeng [College of Resources and Metallurgy, Guangxi University, 100 Daxue East Road, Nanning 530004 (China); Wu, Hao; Ohnuki, Toshihiko; Takeshita, Kenji [Research Laboratory for Nuclear Reactors, Tokyo Institute of Technology, 2-12-1, Ookayama, Meguro-ku, Tokyo 152-8550 (Japan)


    Highlights: • Desorption of Cs{sup +} fixed in collapsed interlayer region of vermiculite was studied. • Monovalent cations readily induced interlayer collapse inhibiting Cs{sup +} desorption. • Larger hydrous ionic radii of divalent cations greatly prevented Cs{sup +} desorption. • Effect of divalent cation on Cs{sup +} desorption changes depending on thermal treatment. • ∼100% removal of saturated Cs{sup +} was achieved by hydrothermal treatment at 250 °C. - Abstract: Adsorption of cesium (Cs) on phyllosilicates has been intensively investigated because natural soils have strong ability of immobilizing Cs within clay minerals resulting in difficulty of decontamination. The objectives of present study are to clarify how Cs fixation on vermiculite is influenced by structure change caused by Cs sorption at different loading levels and how Cs desorption is affected by various replacing cations induced at different treating temperature. As a result, more than 80% of Cs was readily desorbed from vermiculite with loading amount of 2% saturated Cs (5.49 × 10{sup −3} mmol g{sup −1}) after four cycles of treatment of 0.01 M Mg{sup 2+}/Ca{sup 2+} at room temperature, but less than 20% of Cs was desorbed from saturated vermiculite. These distinct desorption patterns were attributed to inhibition of Cs desorption by interlayer collapse of vermiculite, especially at high Cs loadings. In contrast, elevated temperature significantly facilitated divalent cations to efficiently desorb Cs from collapsed regions. After five cycles of treatment at 250 °C with 0.01 M Mg{sup 2+}, ∼100% removal of saturated Cs was achieved. X-ray diffraction analysis results suggested that Cs desorption was completed through enhanced diffusion of Mg{sup 2+} cations into collapsed interlayer space under hydrothermal condition resulting in subsequent interlayer decollapse and readily release of Cs{sup +}.

  15. Crystal structure, vibrational spectra and DFT studies of hydrogen bonded 1,2,4-triazolium hydrogenselenate (United States)

    Arjunan, V.; Thirunarayanan, S.; Marchewka, M. K.; Mohan, S.


    The new hydrogen bonded molecular complex 1,2,4-triazolium hydrogenselenate (THS) is prepared by the reaction of 1H-1,2,4-triazole and selenic acid. This complex is stabilised by N-H⋯O and C-H⋯O hydrogen bonding and electrostatic attractive forces between 1H and 1,2,4-triazolium cations and hydrogen selenate anions. The XRD studies revealed that intermolecular proton transfer occur from selenic acid to 1H-1,2,4-triazole molecule, results in the formation of 1,2,4-triazolium hydrogenselenate which contains 1,2,4-triazolium cations and hydrogenselenate anions. The molecular structure of THS crystal has also been optimised by using Density Functional Theory (DFT) using B3LYP/cc-pVTZ and B3LYP/6-311++G** methods in order to find the whole characteristics of the molecular complex. The theoretical structural parameters such as bond length, bond angle and dihedral angle determined by DFT methods are well agreed with the XRD parameters. The atomic charges and thermodynamic properties are also calculated and analysed. The energies of frontier molecular orbitals HOMO, LUMO, HOMO-1, LUMO+1 and LUMO-HUMO energy gap are calculated to understand the kinetic stability and chemical reactivity of the molecular complex. The natural bond orbital analysis (NBO) has been performed in order to study the intramolecular bonding interactions and delocalisation of electrons. These intra molecular charge transfer may induce biological activities such as antimicrobials, antiinflammatory, antifungal etc. The complete vibrational assignments of THS have been performed by using FT-IR and FT-Raman spectra.

  16. Spectroscopic Ellipsometry Studies of n-i-p Hydrogenated Amorphous Silicon Based Photovoltaic Devices

    Directory of Open Access Journals (Sweden)

    Laxmi Karki Gautam


    Full Text Available Optimization of thin film photovoltaics (PV relies on characterizing the optoelectronic and structural properties of each layer and correlating these properties with device performance. Growth evolution diagrams have been used to guide production of materials with good optoelectronic properties in the full hydrogenated amorphous silicon (a-Si:H PV device configuration. The nucleation and evolution of crystallites forming from the amorphous phase were studied using in situ near-infrared to ultraviolet spectroscopic ellipsometry during growth of films prepared as a function of hydrogen to reactive gas flow ratio R = [H2]/[SiH4]. In conjunction with higher photon energy measurements, the presence and relative absorption strength of silicon-hydrogen infrared modes were measured by infrared extended ellipsometry measurements to gain insight into chemical bonding. Structural and optical models have been developed for the back reflector (BR structure consisting of sputtered undoped zinc oxide (ZnO on top of silver (Ag coated glass substrates. Characterization of the free-carrier absorption properties in Ag and the ZnO + Ag interface as well as phonon modes in ZnO were also studied by spectroscopic ellipsometry. Measurements ranging from 0.04 to 5 eV were used to extract layer thicknesses, composition, and optical response in the form of complex dielectric function spectra (ε = ε1 + iε2 for Ag, ZnO, the ZnO + Ag interface, and undoped a-Si:H layer in a substrate n-i-p a-Si:H based PV device structure.

  17. Direct identification of microorganisms from positive blood cultures using the lysis-filtration technique and matrix assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOF MS): a multicentre study. (United States)

    Farina, Claudio; Arena, Fabio; Casprini, Patrizia; Cichero, Paola; Clementi, Massimo; Cosentino, Marina; Degl'Innocenti, Roberto; Giani, Tommaso; Luzzaro, Francesco; Mattei, Romano; Mauri, Carola; Nardone, Maria; Rossolini, Gian Maria; Serna Ortega, Paula Andrea; Vailati, Francesca


    Microbial identification from blood cultures is essential to institute optimal antibiotic therapy and improve survival possibilities. Matrix-assisted laser desorption ionization-time of flight mass spectrometry (MALDI-TOF MS) has been successfully applied to identify bacteria and yeasts from positive blood cultures broths. The aim of this multicentre study was to evaluate the reliability of the lysis-filtration technique associated with MALDI-TOF MS to directly identify microorganisms from 765 positive blood cultures collected in six Italian hospitals. Overall, 675/765 (78.1%) blood isolates were correctly identified at the species level, with significant differences between Gram-negative and Gram-positive bacteria (92.6%, and 69.8%, respectively). Some difficulties arise in identifying Streptococcus pneumoniae, Staphylococcus aureus, yeasts and anaerobes. The lysis-filtration protocol is a suitable procedure in terms of performance in identifying microorganisms, but it is quite expensive and technically time-consuming since the time of filtration is not regular for all the samples. The application of the MALDI-TOF MS technique to the direct microbial identification from positive blood cultures is a very promising approach, even if more experience must be gained to minimize errors and costs.

  18. Concept study of a hydrogen containment process during nuclear thermal engine ground testing (United States)

    Wang, Ten-See; Stewart, Eric T.; Canabal, Francisco

    A new hydrogen containment process was proposed for ground testing of a nuclear thermal engine. It utilizes two thermophysical steps to contain the hydrogen exhaust. First, the decomposition of hydrogen through oxygen-rich combustion at higher temperature; second, the recombination of remaining hydrogen with radicals at low temperature. This is achieved with two unit operations: an oxygen-rich burner and a tubular heat exchanger. A computational fluid dynamics methodology was used to analyze the entire process on a three-dimensional domain. The computed flammability at the exit of the heat exchanger was less than the lower flammability limit, confirming the hydrogen containment capability of the proposed process.


    Directory of Open Access Journals (Sweden)

    M. Dehghani, S. Nasseri, S. Amin, K. Naddafi, M. Yunesian, M. Taghavi and N. Maleki


    Full Text Available Adsorption desorption behaviors of widely applied atrazine soil were studied, employing a batch technique as a case study in Darehasaluie Kavar corn field in Fars Province in 2005. Samples were collected into 0 to 20 cm soil depth, where was cultivated under a crop rotation (corn-wheat during the past 10 years. Sorption kinetics exhibited two phenomena: an immediate rapid sorption (1.31 µg/g soil after 12 hours followed by a slow sorption process (1.37 µg/g soil after 24 hours. Desorption behavior of atrazine was similar to its adsorption, but at a very slower rate. Atrazine desorption efficiencies were much less effective and incomplete even after a long equilibration time (only 9.16% after 96 hours. The adsorption-desorption rate for most of the time was positively related to the amount of applied atrazine and the time required for equilibration (P<0.01. Desorption data exhibited hysteresis phenomena. Atrazine adsorption data described well according to Freundlich (r2=0.95, Langmuir (r2=0.82 and Temkin (r2=0.84 isotherms. However, the fit to Freundlich adsorption model in a non linear form (1/n <1 was closer than the others. Desorption isotherm could be well described by the Temkin (r2=0.96 and Freundlich (r2=0.92 isotherms, but the fit to Temkin model was closer than that of Freundlich.

  20. Hydrogen as an energy vector


    Valenzuela Ortega, Daniel


    Study of the use of the Hydrogen to storage big amounts of energy. In this project there will be an study about the different energies that are profitable to use them to obtain hydrogen, the study of the different technologies to obtain hydrogen (electrolysis, gasification, etc.), the study of the technologies for storage the hydrogen and the study of the different ways to obtain final energy with the hydrogen. There will be also an overall analysis of the efficiency of the process a...

  1. Adsorption of hydrogen sulfide onto activated carbon fibers: effect of pore structure and surface chemistry. (United States)

    Feng, Wenguo; Kwon, Seokjoon; Borguet, Eric; Vidic, Radisav


    To understand the nature of H2S adsorption onto carbon surfaces under dry and anoxic conditions, the effects of carbon pore structure and surface chemistry were studied using activated carbon fibers (ACFs) with different pore structures and surface areas. Surface pretreatments, including oxidation and heattreatment, were conducted before adsorption/desorption tests in a fixed-bed reactor. Raw ACFs with higher surface area showed greater adsorption and retention of sulfur, and heat treatment further enhanced adsorption and retention of sulfur. The retained amount of hydrogen sulfide correlated well with the amount of basic functional groups on the carbon surface, while the desorbed amount reflected the effect of pore structure. Temperature-programmed desorption (TPD) and thermal gravimetric analysis (TGA) showed that the retained sulfurous compounds were strongly bonded to the carbon surface. In addition, surface chemistry of the sorbent might determine the predominant form of adsorbate on the surface.

  2. Hydrogen sensor (United States)

    Duan, Yixiang; Jia, Quanxi; Cao, Wenqing


    A hydrogen sensor for detecting/quantitating hydrogen and hydrogen isotopes includes a sampling line and a microplasma generator that excites hydrogen from a gas sample and produces light emission from excited hydrogen. A power supply provides power to the microplasma generator, and a spectrometer generates an emission spectrum from the light emission. A programmable computer is adapted for determining whether or not the gas sample includes hydrogen, and for quantitating the amount of hydrogen and/or hydrogen isotopes are present in the gas sample.

  3. Comparative study of using different materials as bacterial carriers to treat hydrogen sulfide. (United States)

    Li, Zhiling; Sun, Tonghua; Zhu, Nanwen; Cao, Xinde; Jia, Jinping


    The use of support media for the immobilization of microorganisms is widely known to provide a surface for microbial growth and protect the microorganisms from inhibitory compounds. In this study, molecular sieve, granular porous carbon, and ferric oxide desulfurizer, immobilized with autotrophic bacteria capable of oxidizing ferrous iron to ferric iron, were developed to treat hydrogen sulfide (H(2)S). Their corresponding bioreactors were referred to as BMS, BPC, and BFO, respectively. H(2)S loading, gas retention time, hydrogen ion, and aluminous, ferric, and ferrous iron concentrations of recycling effluents were evaluated. Thermogravimetric analysis, Brauner-Emmett-Teller method, and scanning electron microscopy were used to characterize packing materials. Results showed that the elimination capacity was in the order of BFO > BPC > BMS. This study suggested that the material characteristics progressively influenced the deodorization capacities of bioreactors. H(2)S was oxidized into elemental sulfur and oxidized sulfur species, according to differences of carriers. Furthermore, this study revealed the potential application of simultaneously treating of H(2)S under extremely acidic conditions.

  4. Electrolyzer Performance Analysis of an Integrated Hydrogen Power System for Greenhouse Heating. A Case Study

    Directory of Open Access Journals (Sweden)

    Simone Pascuzzi


    Full Text Available A greenhouse containing an integrated system of photovoltaic panels, a water electrolyzer, fuel cells and a geothermal heat pump was set up to investigate suitable solutions for a power system based on solar energy and hydrogen, feeding a self-sufficient, geothermal-heated greenhouse. The electricity produced by the photovoltaic source supplies the electrolyzer; the manufactured hydrogen gas is held in a pressure tank. In these systems, the electrolyzer is a crucial component; the technical challenge is to make it work regularly despite the irregularity of the solar source. The focus of this paper is to study the performance and the real energy efficiency of the electrolyzer, analyzing its operational data collected under different operating conditions affected by the changeable solar radiant energy characterizing the site where the experimental plant was located. The analysis of the measured values allowed evaluation of its suitability for the agricultural requirements such as greenhouse heating. On the strength of the obtained result, a new layout of the battery bank has been designed and exemplified to improve the performance of the electrolyzer. The evaluations resulting from this case study may have a genuine value, therefore assisting in further studies to better understand these devices and their associated technologies.

  5. Thermal-Hydraulic Sensitivity Study of Intermediate Loop Parameters for Nuclear Hydrogen Production System

    Energy Technology Data Exchange (ETDEWEB)

    Jeong, Jong Hwa; Lee, Heung Nae; Park, Jea Ho [KONES Corp., Seoul (Korea, Republic of); Lee, Won Jae [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of); Lee, Sang Il; Yoo, Yeon Jae [Hyundai Engineering Co., Seoul (Korea, Republic of)


    The heat generated from the VHTR is transferred to the intermediate loop through Intermediate Heat Exchanger (IHX). It is further passed on to the Sulfur-Iodine (SI) hydrogen production system (HPS) through Process Heat Exchanger (PHX). The IL provides the safety distance between the VHTR and HPS. Since the IL performance affects the overall nuclear HPS efficiency, it is required to optimize its design and operation parameters. In this study, the thermal-hydraulic sensitivity of IL parameters with various coolant options has been examined by using MARS-GCR code, which was already applied for the case of steam generator. Sensitivity study of the IL and PHX parameters has been carried out based on their thermal-hydraulic performance. Several parameters for design and operation, such as the pipe diameter, safety distance and surface area, are considered for different coolant options, He, CO{sub 2} and He-CO{sub 2} (2:8). It was found that the circulator work is the major factor affecting on the overall nuclear hydrogen production system efficiency. Circulator work increases with the safety distance, and decreases with the operation pressure and loop pipe diameter. Sensitivity results obtained from this study will contribute to the optimization of the IL design and operation parameters and the optimal coolant selection.

  6. Experimental Study of Gas Explosions in Hydrogen Sulfide-Natural Gas-Air Mixtures

    Directory of Open Access Journals (Sweden)

    André Vagner Gaathaug


    Full Text Available An experimental study of turbulent combustion of hydrogen sulfide (H2S and natural gas was performed to provide reference data for verification of CFD codes and direct comparison. Hydrogen sulfide is present in most crude oil sources, and the explosion behaviour of pure H2S and mixtures with natural gas is important to address. The explosion behaviour was studied in a four-meter-long square pipe. The first two meters of the pipe had obstacles while the rest was smooth. Pressure transducers were used to measure the combustion in the pipe. The pure H2S gave slightly lower explosion pressure than pure natural gas for lean-to-stoichiometric mixtures. The rich H2S gave higher pressure than natural gas. Mixtures of H2S and natural gas were also studied and pressure spikes were observed when 5% and 10% H2S were added to natural gas and also when 5% and 10% natural gas were added to H2S. The addition of 5% H2S to natural gas resulted in higher pressure than pure H2S and pure natural gas. The 5% mixture gave much faster combustion than pure natural gas under fuel rich conditions.

  7. Product desorption limitations in selective photocatalytic oxidation

    NARCIS (Netherlands)

    Renckens, T.J.A.; Almeida, A.R.; Almeida, A.R.; Damen, M.R.; Kreutzer, M.T.; Mul, Guido


    The rate of photocatalytic processes can be significantly improved if strongly bound products rapidly desorb to free up active sites. This paper deals with the rate of desorption of cyclohexanone, the product of the liquid-phase photo-oxidation of cyclohexane. Dynamic step-response and

  8. Quantum theory of laser-stimulated desorption (United States)

    Slutsky, M. S.; George, T. F.


    A quantum theory of laser-stimulated desorption (LSDE) is presented and critically analyzed. It is shown how LSDE depends on laser-pulse characteristics and surface-lattice dynamics. Predictions of the theory for a Debye model of the lattice dynamics are compared to recent experimental results.

  9. Catalytic hydrogenation of CO2 over Pt- and Ni-doped graphene: A comparative DFT study. (United States)

    Esrafili, Mehdi D; Sharifi, Fahimeh; Dinparast, Leila


    Today, the global greenhouse effect of carbon dioxide (CO2) is a serious environmental problem. Therefore, developing efficient methods for CO2 capturing and conversion to valuable chemicals is a great challenge. The aim of the present study is to investigate the catalytic activity of Pt- or Ni-doped graphene for the hydrogenation of CO2 by a hydrogen molecule. To gain a deeper insight into the catalytic mechanism of this reaction, the reliable density functional theory calculations are performed. The adsorption energies, geometric parameters, reaction barriers, and thermodynamic properties are calculated using the M06-2X density functional. Two reaction mechanisms are proposed for the hydrogenation of CO2. In the bimolecular mechanism, the reaction proceeds in two steps, initiating by the co-adsorption of CO2 and H2 molecules over the surface, followed by the formation of a OCOH intermediate by the transfer of H atom of H2 toward O atom of CO2. In the next step, formic acid is produced as a favorable product with the formation of CH bond. In our proposed termolecular mechanism, however, H2 molecule is directly activated by the two pre-adsorbed CO2 molecules. The predicted activation energy for the formation of the OCOH intermediate in the bimolecular mechanism is 20.8 and 47.9kcalmol-1 over Pt- and Ni-doped graphene, respectively. On the contrary, the formation of the first formic acid in the termolecular mechanism is found as the rate-determining step over these surfaces, with an activation energy of 28.8 and 45.5kcal/mol. Our findings demonstrate that compared to the Ni-doped graphene, the Pt-doped surface has a relatively higher catalytic activity towards the CO2 reduction. These theoretical results could be useful in practical applications for removal and transformation of CO2 to value-added chemical products. Copyright © 2017 Elsevier Inc. All rights reserved.

  10. Atomistic study of hydrogen embrittlement of grain boundaries in nickel: II. Decohesion (United States)

    Tehranchi, A.; Curtin, W. A.


    Atomistic simulations of bicrystal samples containing a grain boundary are used to examine the effect of hydrogen atoms on the nucleation of intergranular cracks in Ni. Specifically, the theoretical strength is obtained by rigid separation of the two crystals above and below the GB and the yield strength (point of dislocation emission) is obtained by standard tension testing normal to the GB. These strengths are computed in pure Ni and Ni with H segregated to the grain boundaries under conditions typical of H embrittlement in Ni, and in artificially highly-H-saturated states. In all GBs studied here, the theoretical strength \\hat{σ } is not significantly reduced by the presence of the hydrogen atoms. Similarly, with the exception of the Ni {{Σ }}27(115) boundary, the yield strength {σ }{{y}} is not significantly altered by the presence of segregated H atoms. In all cases, the theoretical strengths are ˜25 GPa and the yield strengths are ˜10 GPa, so that (i) the theoretical strength is always well above the yield strength, with or without H, and (ii) both strengths are far above the bulk plastic flow stress, {σ }{{y}}{{B}} of Ni and Ni alloys. Significant reductions in fracture energy (25%-45%) are only achieved for some of the artificially high-H-segregation cases and then only when all the H around the GB is allow to diffuse locally to the fracture surface, which corresponds to unlikely out-of-equilibrium segregation plus local kinetics. Complementing recent work showing that H does not change the ability of GB cracks to emit dislocations and blunt, the present work indicates that equilibrium segregation of hydrogen atoms to GBs has little effect on lowering the GB strength and energy, and so does not significantly facilitate nucleation of intergranular cracks.

  11. Highly efficient bimetal synergetic catalysis by a multi-wall carbon nanotube supported palladium and nickel catalyst for the hydrogen storage of magnesium hydride. (United States)

    Yuan, Jianguang; Zhu, Yunfeng; Li, Liquan


    A multi-wall carbon nanotube supported Pd and Ni catalyst efficiently catalyzes the hydrogen storage of magnesium hydride prepared by HCS + MM. Excellent hydrogen storage properties were obtained: hydrogen absorption - 6.44 wt% within 100 s at 373 K, hydrogen desorption - 6.41 wt% within 1800 s at 523 K and 6.70 wt% within 400 s at 573 K.

  12. Electrothermal adsorption and desorption of volatile organic compounds on activated carbon fiber cloth. (United States)

    Son, H K; Sivakumar, S; Rood, M J; Kim, B J


    Adsorption is an effective means to selectively remove volatile organic compounds (VOCs) from industrial gas streams and is particularly of use for gas streams that exhibit highly variable daily concentrations of VOCs. Adsorption of such gas streams by activated carbon fiber cloths (ACFCs) and subsequent controlled desorption can provide gas streams of well-defined concentration that can then be more efficiently treated by biofiltration than streams exhibiting large variability in concentration. In this study, we passed VOC-containing gas through an ACFC vessel for adsorption and then desorption in a concentration-controlled manner via electrothermal heating. Set-point concentrations (40-900 ppm(v)) and superficial gas velocity (6.3-9.9 m/s) were controlled by a data acquisition and control system. The results of the average VOC desorption, desorption factor and VOC in-and-out ratio were calculated and compared for various gas set-point concentrations and superficial gas velocities. Our results reveal that desorption is strongly dependent on the set-point concentration and that the VOC desorption rate can be successfully equalized and controlled via an electrothermal adsorption system. Copyright © 2015 Elsevier B.V. All rights reserved.

  13. Diamond and Hydrogenated Carbons for Advanced Batteries and Fuel Cells: Fundamental Studies and Applications.

    Energy Technology Data Exchange (ETDEWEB)

    Swain; Greg M.


    The original funding under this project number was awarded for a period 12/1999 until 12/2002 under the project title Diamond and Hydrogenated Carbons for Advanced Batteries and Fuel Cells: Fundamental Studies and Applications. The project was extended until 06/2003 at which time a renewal proposal was awarded for a period 06/2003 until 06/2008 under the project title Metal/Diamond Composite Thin-Film Electrodes: New Carbon Supported Catalytic Electrodes. The work under DE-FG02-01ER15120 was initiated about the time the PI moved his research group from the Department of Chemistry at Utah State University to the Department of Chemistry at Michigan State University. This DOE-funded research was focused on (i) understanding structure-function relationships at boron-doped diamond thin-film electrodes, (ii) understanding metal phase formation on diamond thin films and developing electrochemical approaches for producing highly dispersed electrocatalyst particles (e.g., Pt) of small nominal particle size, (iii) studying the electrochemical activity of the electrocatalytic electrodes for hydrogen oxidation and oxygen reduction and (iv) conducting the initial synthesis of high surface area diamond powders and evaluating their electrical and electrochemical properties when mixed with a Teflon binder.

  14. Comparative study of irradiated and hydrogen implantation damaged German RPV steels from PAS point of view (United States)

    Pecko, Stanislav; Sojak, Stanislav; Slugeň, Vladimír


    Commercial German reactor pressure vessel (RPV) steels were studied by positron annihilation lifetime spectroscopy (PALS). This unique non-destructive method can be effectively applied for the evaluation of microstructural changes and for the analysis of degradation of reactor steels due to neutron irradiation and proton implantation. Studied specimens of German reactor pressure vessel steels are originally from CARINA/CARISMA program. Eight specimens were measured in as-received state and two specimens were irradiated by neutrons in German experimental reactor VAK (Versuchsatomkraftwerk Kahl) in the 1980s. One of the specimens which was also in as-received and neutron irradiated condition was also used for simulation of neutron damage by hydrogen nuclei implantation. Defects with the size of about 1-2 vacancies with relatively small contribution (with intensity on the level of 20-40%) were observed in "as-received" steels. A significant increase in the size of the induced defects due to neutron damage was observed at a level of 2-3 vacancies in the irradiated specimens. The size and intensity of defects reached a similar level as in the specimens irradiated in nuclear reactor due to hydrogen ions implantation with energy of 100 keV (up to the depth <500 nm). This could confirm the ability to simulate neutron damage by ion implantation.

  15. Biological hydrogen photoproduction

    Energy Technology Data Exchange (ETDEWEB)

    Nemoto, Y. [Univ. of Miami, FL (United States)


    Following are the major accomplishments of the 6th year`s study of biological hydrogen photoproduction which were supported by DOE/NREL. (1) We have been characterizing a biological hydrogen production system using synchronously growing aerobically nitrogen-fixing unicellular cyanobacterium, Synechococcus sp. Miami BG 043511. So far it was necessary to irradiate the cells to produce hydrogen. Under darkness they did not produce hydrogen. However, we found that, if the cells are incubated with oxygen, they produce hydrogen under the dark. Under 80% argon + 20% oxygen condition, the hydrogen production activity under the dark was about one third of that under the light + argon condition. (2) Also it was necessary so far to incubate the cells under argon atmosphere to produce hydrogen in this system. Argon treatment is very expensive and should be avoided in an actual hydrogen production system. We found that, if the cells are incubated at a high cell density and in a container with minimum headspace, it is not necessary to use argon for the hydrogen production. (3) Calcium ion was found to play an important role in the mechanisms of protection of nitrogenase from external oxygen. This will be a clue to understand the reason why the hydrogen production is so resistant to oxygen in this strain. (4) In this strain, sulfide can be used as electron donor for the hydrogen production. This result shows that waste water can be used for the hydrogen production system using this strain.

  16. Oxygen atom-induced D 2 and D 2O desorption on D/Si(1 1 1) surfaces (United States)

    Rahman, F.; Khanom, F.; Inanaga, S.; Tsurumaki, H.; Namiki, A.


    We studied reaction of oxygen atoms with D-terminated Si(1 1 1) surfaces from a desorption point of view. As the D (1 ML)/Si(1 1 1) surface was exposed to O atoms D 2 and D 2O molecules were found to desorb from the surface. The desorption kinetics of D 2 and D 2O molecules exhibited a feature characterized with a quick rate jump at the very beginning of O exposure, which was followed by a gradual increase with a delayed maximum and then by an exponential decrease. The O-induced D 2 desorption spectra as a function of Ts appeared to be very similar to the H-induced D 2 desorption spectrum from the D/Si(1 1 1) surfaces. Possible mechanisms for the O-induced desorption reactions were discussed.

  17. Heavy-ion induced desorption yields of cryogenic surfaces bombarded with 4.2 MeV/u lead ions

    CERN Document Server

    Mahner, E; Evans, L; Kollmus, H; Küchler, D; Scrivens, R; Severin, D; Wengenroth, M; CERN. Geneva. ATS Department


    The ion-induced desorption experiment, installed in the CERN Heavy-Ion Accelerator LINAC 3, has been used to study the dynamic outgassing of cryogenic surfaces. Two different targets, bare and goldcoated copper, were bombarded under perpendicular impact with 4.2 MeV/u Pb54+ ions. Partial pressure rises of H2, CH4, CO, and CO2 and effective desorption yields were measured at 300, 77, and 6.3 K using single shot and continuous ion bombardment techniques. We find that the heavy-ion-induced desorption yield is temperature dependent and investigate the influence of CO gas cryosorbed at 6.3 K. The gain in desorption yield reduction at cryogenic temperature vanishes after several monolayers of CO are cryosorbed on both targets. In this paper we describe the new cryogenic target assembly, the temperature-dependent pressure rise, desorption yield, and gas adsorption measurements.

  18. A study of hydrogen effects on fracture behavior of radioactive waste storage tanks. Final report, October 1992--September 1994

    Energy Technology Data Exchange (ETDEWEB)

    Murty, K.L.; Elleman, T.S.


    The processing of high-level radioactive wastes now stored at Hanford and Savannah River Laboratories will continue over many years and it will be necessary for some of the liquids to remain in the tanks until well into the next century. Continued tank integrity is therefore an issue of prime importance and it will be necessary to understand any processes which could lead to tank failure. Hydrogen embrittlement resulting from absorption of radiolytic hydrogen could alter tank fracture behavior and be an issue in evaluating the effect of stresses on the tanks from rapid chemical oxidation-reduction reactions. The intense radiation fields in some of the tanks could be a factor in increasing the hydrogen permeation rates through protective oxide films on the alloy surface and be an additional factor in contributing to embrittlement. The project was initiated in October 1992 for a two year period to evaluate hydrogen uptake in low carbon steels that are representative of storage tanks. Steel specimens were exposed to high gamma radiation fields to generate radiolytic hydrogen and to potentially alter the protective surface films to increase hydrogen uptake. Direct measurements of hydrogen uptake were made using tritium as a tracer and fracture studies were undertaken to determine any alloy embrittlement. The rates of hydrogen uptake were noted to be extremely low in the experimental steels. Gamma radiation did not reveal any significant changes in the mechanical and fracture characteristics following exposures as long as a month. It is highly desirable to investigate further the tritium diffusion under stress in a cracked body where stress-assisted diffusion is expected to enhance these rates. More importantly, since welds are the weakest locations in the steel structures, the mechanical and fracture tests should be performed on welds exposed to tritium with and without stressed crack-fronts.

  19. Synthesis, characterization and spectroscopic studies of some boron-containing hydrogen storage materials (United States)

    Jash, Panchatapa

    In this dissertation the synthesis and characterization of boron-related nanostructures and dehydrogenation studies of metal borohydrides using FTIR are reported. Boron-related nanostructures are of interest because of their potential applications in nanoelectronics and in hydrogen storage. A low pressure chemical vapor deposition (LPCVD) apparatus was built in order to grow boron nanostructures. Various techniques, namely, Auger electron spectroscopy (AES), Scanning electron microscopy (SEM), Transmission electron microscopy (TEM), energy dispersive X-ray spectroscopy (EDX), X-ray photoelectron spectroscopy (XPS), and Raman spectroscopy were used to characterize the synthesized boron and boride nanostructures, and boron coated carbon nanotubes (CNTs). By the uncatalyzed pyrolysis of diborane, at relatively low temperature, crystalline boron nanoribbons were synthesized. Nickel-catalyzed growth also produced Ca, Sr and Y boride nanowires that were found to be crystalline. Amorphous boron coated CNTs were synthesized by LPCVD. Two growth mechanisms, vapor-liquid-solid (VLS) and vapor-solid (VS) were invoked to explain the observed nanostructures. A high vacuum apparatus for FTIR studies was built. The capabilities of the apparatus were first tested by acquiring low temperature and room temperature spectra of sodium and lithium borohydrides. The metal borohydrides are of high hydrogen content and dehydrogenation studies using FTIR were done. NaBH 4 and the K2B12H12 salt were studied. It was found that above its melting point (673 K), NaBH4 is probably converted to its B12H12-2 salt, which then loses all hydrogen to produce amorphous boron. This conversion of B 12H12-2 to boron clusters was confirmed through dehydrogenation studies of K2B12H12. Both SIMS and AES are surface sensitive techniques to study thin film surfaces and interfaces at nano-dimentions. Thin (9-10 mum) cadmium telluride films have application as the buffer layer on silicon substrates to form high

  20. Feasibility Studies of Vortex Flow Impact On the Proliferation of Algae in Hydrogen Production for Fuel Cell Applications (United States)

    Miskon, Azizi; A/L Thanakodi, Suresh; Shiema Moh Nazar, Nazatul; Kit Chong, Marcus Wai; Sobri Takriff, Mohd; Fakir Kamarudin, Kamrul; Aziz Norzali, Abdul; Nooraya Mohd Tawil, Siti


    The instability of crude oil price in global market as well as the sensitivity towards green energy increases, more research works being carried out to find alternative energy replacing the depleting of fossil fuels. Photobiological hydrogen production system using algae is one of the promising alternative energy source. However, the yield of hydrogen utilizing the current photobioreactor (PBR) is still low for commercial application due to restricted light penetration into the deeper regions of the reactor. Therefore, this paper studies the feasibility of vortex flow impact utilizing magnetic stirring in hydrogen production for fuel cell applications. For comparison of results, a magnetic stirrer is placed under a PBR of algae to stir the algae to obtain an even distribution of sunlight to the algae while the controlled PBR of algae kept in static. The produced hydrogen level was measured using hydrogen sensor circuit and the data collected were communicated to laptop using Arduino Uno. The results showed more cell counts and hydrogen produced in the PBR under the influence of magnetic stirring compared to static PBR by an average of 8 percent in 4 days.