A DFT study of hydrogen chemisorption on V (100) surfaces |
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| Authors: | F Mollaamin M T Baei M Monajjemi R Zhiani B Honarparvar |
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| Institution: | (1) Department of Chemistry, Qom Branch, Islamic Azad University, Qom, Iran;(2) Departments of Chemistry, Islamic Azad University of Azadshahr Branch, Azadshahr, Iran;(3) Department of Chemistry, Science and Research Campus, Islamic Azad University, Tehran, Iran;(4) Department of Chemistry, Islamic Azad University, Yazd, Iran |
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| Abstract: | 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 model was lower than for the other sites. However, adsorption on bridge-hydrogen vacancies was
strong. |
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