科研之友
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摘要
Based on electron and vibration approximate means and the density functional theory B3LYP, with LanL2DZ basis sets for Pt and 6-311G** basis sets for hydrogen and oxygen, the different structures of Pt-OH2 have been optimized. Pt and H2O of stable Pt-OH2 molecule are not in the same plane, and Pt atom is in connection with 0 atom directly. The thermodynamic functions and the equilibrium pressures of adsorption reactions of water vapor have been calculated, and their relationships with temperature were obtained. Above 298.15 K, Delta G circle minus > 0 kJ(.)mol(-1) in 100 similar to 898.15 K, and the adsorption of water vapor molecule was not stable on Pt surface. Under 200 K, Delta G circle minus < 0 kJ(.)mol(-1), and the water vapor molecule could adsorb on Pt surface steadily. Delta G circle minus and the equilibrium pressures of dissociation reactions have also been calculated. Above 298.15 K, Delta G circle minus > 0 kJ(.)mol(-1). In 100 similar to 898.15 K, the water vapor molecules have no tendency to dissociate on Pt surface, and they participate in most reactions in intact molecule.
