Zobrazeno 1 - 10
of 52
pro vyhledávání: '"Alain Allouche"'
Autor:
Predrag S Krstic, Jacek Jakowski, Chase N. Taylor, Alain Allouche, Keiji Morokuma, Jean Paul Allain, Jonny Dadras, Satoshi Maeda, Zhangcan Yang
Publikováno v:
Fusion Engineering and Design. 87:1732-1736
Chemistry as well as sputtering and reflection dynamics of lithiated carbon material, bombarded by slow hydrogen atoms are studied. We present a realistic method for computational simulation of the dynamics of the polar Li–C–O–H material dynami
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8fcee80bacda7fbfd3505ab948be3197
https://doi.org/10.1016/j.fusengdes.2011.07.009
https://doi.org/10.1016/j.fusengdes.2011.07.009
Autor:
Alain Allouche, Predrag S Krstic
Publikováno v:
Carbon. 50:510-517
The effects of lithium doping of pristine and defective graphite surfaces on hydrogen adsorption are studied by the first-principles Plane-Wave Density Functional Theory. The surface defects are simulated by a single atomic vacancy. The DFT calculati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::62c96a98beb30e60f11b9891867618c7
https://doi.org/10.1016/j.carbon.2011.09.006
https://doi.org/10.1016/j.carbon.2011.09.006
Publikováno v:
Carbon. 46:631-643
Density functional calculations were used to study some fundamental features of boron-doped graphite layers (C x B y ) and the boron influence on the mechanisms leading to the formation of water molecules on the C x B y graphite like layers. The Lang
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::18dc2e94234dfe53d102f25f086c62b2
https://doi.org/10.1016/j.carbon.2008.01.024
https://doi.org/10.1016/j.carbon.2008.01.024
Publikováno v:
Topics in Catalysis. 46:111-119
The adsorption properties of oxygen radicals on the surface of polycrystalline oxides can provide relevant information about the functionality of specific surface sites in oxidation catalysis. Using electron paramagnetic resonance spectroscopy, we in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0cdef938a3b3238a5571eefbba7c3e85
https://doi.org/10.1007/s11244-007-0321-9
https://doi.org/10.1007/s11244-007-0321-9
Autor:
Alain Allouche, Yves Ferro
Publikováno v:
Journal of Nuclear Materials. :117-121
The quantum Density Functional Theory (DFT) model of a single atom vacancy on the basal graphite surface is first validated through comparison of the theoretical vibrational spectra of the fully hydrogenated defect with the corresponding High Resolut
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1a471dcc12a0b14291824879e41ed66b
https://doi.org/10.1016/j.jnucmat.2007.01.154
https://doi.org/10.1016/j.jnucmat.2007.01.154
Publikováno v:
Surface Science. 601:578-587
Adsorption of atomic hydrogen at several coverages on three WC surfaces with occupation of W and C sites is studied using a DFT formalism and generalized gradient approximation. In all three cases, at low coverage, the H adsorption over the W on top
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e8f118ab51f497c068cdd193f5c84df0
https://doi.org/10.1016/j.susc.2006.10.044
https://doi.org/10.1016/j.susc.2006.10.044
Autor:
Alain Allouche, Yves Ferro
Publikováno v:
Carbon. 44:3320-3327
The adsorption of molecular and atomic hydrogen as well as other molecules in the atmosphere on vacancies in the (0 0 0 1) graphite surface are investigated using density functional theory. Atomic hydrogen adsorbs with energies ranging from 4.7 to 2.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9861c586596b5df6f67aab4754ec6cf7
https://doi.org/10.1016/j.carbon.2006.06.014
https://doi.org/10.1016/j.carbon.2006.06.014
Publikováno v:
Fusion Science and Technology. 50:33-42
Quantum molecular dynamics calculations at constant temperature have been carried out in order to study the interaction between atomic oxygen and a hydrogen saturated graphite surface. It has been shown that atomic oxygen reacts at 300 K with the ads
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cad203f8462ac3fa29f0883fe141c6de
https://doi.org/10.13182/fst06-a1218
https://doi.org/10.13182/fst06-a1218
Publikováno v:
Journal of Nuclear Materials. :897-901
Quantum calculations are performed on hydrogen interaction with pure or doped graphite. Particular attention is given to the influence of boron doping of the (0 0 0 1) basal plane of graphite on molecular hydrogen recombination. These structural resu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4adba9ddcf87493e7ba0eccc2920fc08
https://doi.org/10.1016/j.jnucmat.2004.09.059
https://doi.org/10.1016/j.jnucmat.2004.09.059
Publikováno v:
Surface Science. 559:158-168
Density functional calculations are used to study the adsorption of O atoms and O2 molecules on boron-doped graphite models. The presence of substitutional boron increases the binding energy with atomic oxygen. The formation of strong B–O bonds mak
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ebd57f5ac52231a1ed258a158c51321e
https://doi.org/10.1016/j.susc.2004.03.047
https://doi.org/10.1016/j.susc.2004.03.047