Electronic properties, structure and adsorption at vanadium oxide: density functional theory studies
作者： K. Hermann , M. Witko , R. Druzinic
DOI: 10.1039/A903109J
关键词: Density functional theory 、 Cluster (physics) 、 Atomic physics 、 Chemical physics 、 Vacancy defect 、 Adsorption 、 Oxygen 、 Desorption 、 Relaxation (NMR) 、 Electronic structure 、 Chemistry
摘要: The local electronic structure at the V2O5(010) surface is studied by abinitio density functional theory (DFT) methods where embedded clusters as large V20O62H24, representing one or two physical layers of substrate, are used models. Results binding, charging, and densities states help to characterize detailed surface. In addition, geometric details oxygen vacancies cluster calculations atoms removed from specific sites. A comparison data, concerning vacancy energies, relaxation, shows pronounced variations between different sites, which gives further insight into possible mechanisms relaxation reconstruction. Further, hydrogen adsorption structurally sites (leading OH H2O) performed. bond strengths H2O with that valuable information involved in adsorption, desorption, reaction steps.
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