Abstract
The behavior of water molecule on anatase TiO 2 (101) surface has been investigated by density functional theory calculations. The primary purpose of this Letter is to clarify the distinctions between molecular adsorption and dissociative adsorption of water on anatase TiO 2 (101) surface. By analyzing interaction potential forms and bonding mechanism, it is found that the dipole interaction is the crucial factor for water adsorption on anatase TiO 2 (101) surface. The adiabatic potential energy surface calculations indicate that the on-surface diffusion of water molecule is anisotropy: its diffusion energy barrier along [010] direction is smaller than that of along [ 11 1 ¯ ] / [ 1 1 ¯ 1 ¯ ] direction.
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