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A DFT study of hydrogen chemisorption on V (100) surfaces      
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye
Devamını Göster
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 SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı Russian Journal of Physical Chemistry A
Dergi ISSN 0036-0244
Dergi Tarandığı Indeksler SCI-Expanded
Dergi Grubu Q4
Makale Dili İngilizce
Basım Tarihi 11-2008
Cilt No 82
Sayı 13
Sayfalar 2354 / 2361
Doi Numarası 10.1134/S0036024408130323
Makale Linki http://dx.doi.org/10.1134/s0036024408130323
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
WoS 45
SCOPUS 96
Google Scholar 75
A DFT study of hydrogen chemisorption on V (100) surfaces

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