The behavior of water molecules on the (100) surface of BiVO4 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
H2O 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.
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