Using ASED-MO method, the binding energies for different adsorption orientations and positions of H2O molecule on Pt(l00), and the activation energies and coefficient of surface diffusion are calculated. It is found that there are precursor states for H2O chemisorption, through which the equilibrium geometry via O atom toward substrate on top position is reached. When H2O molecule is in the precursor states, the potential surface is very flat, the diffusion coefficient is large and the mobility is high.
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