Water molecule adsorption properties on BiVO_4 surface

摘要

The behavior of water molecules on the (100) surface of BiVO_4 has been investigated using first-principles molecular dynamics in view of the crucial role in photo catalytic activities under visible light irradiation. The simulations show that H_2O molecules are adsorbed in a non-dissociated molecular form on the fivefold coordinated Bi site. The adsorption energy was estimated to be ～0.58 eV/molecule onto the Bi-exposing surface at 300 K. The band gap of the system shrinks slightly (by ～0.2 eV) upon water adsorption.