Title :
Water Molecule Adsorption Properties and Electronic Structures of Metal Oxide Photo-catalysts Designed for Water Decomposition
Author :
Oshikiri, Mitsutake ; Boero, Mauro
Author_Institution :
National Inst. for Mater. Sci., Tsukuba
Abstract :
The behavior of water molecules on the (100) surface of BiVO4 has been investigated using first-principles molecular dynamics in view of their crucial role in photo catalytic activities under visible light irradiation. The simulations show that H2O molecules are adsorbed in a non-dissociated molecular form on the fivefold coordinated Bi site at 300 K. The adsorption energy was estimated to be ~0.58 eV/molecule onto the Bi-exposing surface. The band gap of the system shrinks slightly (by ~0.2 eV) upon water adsorption.
Keywords :
ab initio calculations; adsorption; bismuth compounds; catalysis; catalysts; decomposition; electronic structure; energy gap; photochemistry; vanadium compounds; water; 300 K; BiVO4; H2O; electronic structures; first-principles molecular dynamics; metal oxide photo-catalysts; photo catalytic activities; visible light irradiation; water decomposition; water molecule adsorption; Bismuth; Electrons; Energy storage; Frequency; Hydrogen; Materials science and technology; Photonic band gap; Solar energy; Solar power generation; Water storage;
Conference_Titel :
Nanoscience and Nanotechnology, 2006. ICONN '06. International Conference on
Conference_Location :
Brisbane, Qld.
Print_ISBN :
1-4244-0452-5
Electronic_ISBN :
1-4244-0452-5
DOI :
10.1109/ICONN.2006.340712
