Quantum mechanic study of hydrogen chemisorptions on nanocluster vanadium surface
Yazarlar (3)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
M. T. Baei Islamic Azad University, Science And Research Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Russian Journal of Inorganic Chemistry | ||
| Dergi ISSN | 0036-0236 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 09-2008 |
| Cilt / Sayı / Sayfa | 53 / 9 / 1430–1437 | DOI | 10.1134/S0036023608090143 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-51549089364&partnerID=MN8TOARS | ||
| Özet |
| In the present investigation, we have employed the adsorption of H-H at the bcc site of V (100) with use of an ab initio method. The most stable adsorption configuration has been found on transition metal surface with chemisorption energies. Although similar in type and energy, the adsorption on the V (100) surface shows a markedly different optimized geometry. The calculations have performed for small clusters representing three adjacent metal sites. Upon the adsorption, the molecule forms strong covalent bonds with the surface, whereupon the structure of nearby single H-H and H-V bonds change at various positions of top, bridge, and center sites in this model. We have predicted the existence of a new ordered structure comparable in stability to one proposed previously. We confirm the preference of the top approach of adsorption configuration suggested by experiment. Adsorption of H |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 48 |
| Scopus | 99 |