Quantum Mechanic Study of Hydrogen Chemisorptions
on Nanocluster Vanadium Surface

M. Monajjemi^a, M. T. Baei^a,b, and F. Mollaamin^c

^a Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran

^b Departments of Chemistry, Islamic Azad University of Azadshahr Branch, Azadshahr, Iran

^c Department of Chemistry, Qom Branch, Islamic Azad University, Qom, IRAN

E-mail: m_monajjemi@yahoo.com

Received April 24, 2007

Abstract—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, where-
upon 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 H₂ from the top site goes through the same from the bridge and center sites, but the
former has a higher energy.

DOI: 10.1134/S0036023608090143

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