A DFT study of hydrogen chemisorption on V (100) surfaces
Yazarlar (5)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
M. T. Baei
Islamic Azad University, İran
Islamic Azad University, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, İran
R. Zhiani
Islamic Azad University, Yazd Branch, İran
Islamic Azad University, Yazd Branch, İran
B. Honarparvar
Islamic Azad University, İran
Islamic Azad University, İran
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Russian Journal of Physical Chemistry A (Q4) | ||
| Dergi ISSN | 0036-0244 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 11-2008 |
| Cilt / Sayı / Sayfa | 82 / 13 / 2354–2361 | DOI | 10.1134/S0036024408130323 |
| Makale Linki | http://dx.doi.org/10.1134/s0036024408130323 | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
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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 H2/V surface chemisorption revealed that the stablest model for hydrogen adsorption was that on the vertical bridge site. The adsorption energy for this … |
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BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 50 |
| Scopus | 104 |
| Google Scholar | 85 |