Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 110, Issue 18, Pages 9188-9194Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp0555100
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The water absorption properties at the surface of BiVO4 are attracting a great deal of attention because the system is a promising candidate as a photocatalyst operating in the visible light range. This has motivated the present investigation via first principles molecular dynamics, which has revealed that a H2O molecule is adsorbed molecularly, instead of dissociatively, at the fivefold Bi site with an adsorption energy of similar to 0.58 eV/molecule. The band gap of the system shrinks slightly ( by similar to 0.2 eV) upon water adsorption and it is likely that oxygen atoms belonging to the adsorbed water molecules to the Bi sites are oxidized, as inferred by the small Bi-O-water equilibrium distance ( similar to 2.6-2.8 angstrom) very close to the Bi-O bond in the bulk crystal. In the case of water adsorption at a Bi site, the distance between H-water and V, which is a reduction site, is larger than in the case of adsorption at a V site, indicating that the proton reduction processes may be suppressed.
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