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Özet

In this study, hydrogen adsorption on the surface of vanadium at various positions (top, bridge, and central sites) was studied, and the binding energies of hydrogen species adsorbed on vanadium were calculated using density functional theory (DFT) within the generalized gradient approximation (GGA). The potential of the adsorption of hydrogen on vanadium was examined as a function of both surface coverage and adsorption site. Our results were in excellent agreement with the experimental values reported in the literature. The relative stabilities of hydrogen chemisorption were independent of both the transition metal surface and surface coverage. That is, hydrogen exhibited insignificant selectivity with respect to positions on the metal surface. Our data on H 2/V surface chemisorption revealed that the stablest model for hydrogen adsorption was that on the vertical bridge site. The adsorption energy for this model was lower than for the other sites. However, adsorption on bridge-hydrogen vacancies was strong. © Pleiades Publishing, Ltd., 2008.

Anahtar Kelimeler

Makale Türü	Özgün Makale
Makale Alt Türü	SCOPUS dergilerinde yayımlanan tam makale
Dergi Adı	Russian Journal of Physical Chemistry A
Dergi ISSN	0036-0244 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	İngilizce
Basım Tarihi	12-2008
Cilt No	82
Sayı	13
Sayfalar	2354 / 2361
Doi Numarası	10.1134/S0036024408130323
Makale Linki	http://dx.doi.org/10.1134/s0036024408130323

Atıf Sayıları
WoS	45
SCOPUS	97
Google Scholar	77

A DFT study of hydrogen chemisorption on v (100) surfaces

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