NDLI: Water molecule adsorption properties on surfaces of MVO$

Content Provider	SpringerLink
Author	Oshikiri, M. Boero, Mauro Matsushita, Akiyuki Ye, Jinhua
Copyright Year	2007
Abstract	Water molecule adsorption properties at the surface of InVO$_{4}$, YVO$_{4}$, and BiVO$_{4}$, which have indicated promising photocatalytic properties, have been investigated using an ab initio molecular dynamics approach. It was found that the water molecules were adsorbed dissociatively to the three-fold oxygen coordinated V (3c-V) sites on the (001) surface and 4c-In sites on the (100) surface of InVO$_{4}$, however, in a non-dissociated molecular form on the 5c-Bi site on the (100) surface of BiVO$_{4}$ and the 7c-Y site on the (010) surface of YVO$_{4}$. The adsorption energies of water molecule and geometries of the systems with adsorbed water molecules are reported in detail.
Starting Page	114
Ending Page	119
Page Count	6
File Format	PDF
ISSN	13853449
Journal	Journal of Electroceramics
Volume Number	22
Issue Number	1-3
e-ISSN	15738663
Language	English
Publisher	Springer US
Publisher Date	2007-12-22
Publisher Place	Boston
Access Restriction	Subscribed
Subject Keyword	Photo-catalyst Water molecule Adsorption First-principles molecular dynamics YVO$_{4}$ InVO$_{4}$ BiVO$_{4}$ TiO$_{2}$ Crystallography Electrochemistry Characterization and Evaluation of Materials Ceramics, Glass, Composites, Natural Methods Optical and Electronic Materials
Content Type	Text
Resource Type	Article
Subject	Electronic, Optical and Magnetic Materials Ceramics and Composites Mechanics of Materials Materials Chemistry Condensed Matter Physics Electrical and Electronic Engineering

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