Acta Chimica Sinica ›› 2007, Vol. 65 ›› Issue (2): 100-106. Previous Articles     Next Articles

Original Articles

金属Pt表面水蒸汽分子吸附的量子力学计算

胡胜*,1, 朱祖良1, 罗顺忠1, 王和义1, 罗阳明1, 汤丽娟2, 朱正和2   

  1. (1中国工程物理研究院核物理与化学研究所 绵阳 621900)
    (2四川大学原子与分子物理所 成都 610065)
  • 收稿日期:2006-05-08 修回日期:2006-07-24 出版日期:2007-01-28 发布日期:2007-01-28
  • 通讯作者: 胡胜

Adsorption Study of Water Vapor Molecule on Metal Platinum Sur-face by Quantum Mechanism Computation

HU Sheng*,1; ZHU Zu-Liang1; LUO Shun-Zhong1; WANG He-Yi1; LUO Yang-Ming1; TANG Li-Juan2; ZHU Zhen-He2   

  1. (1 Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900)
    (2 Institute of Atomic and Molecular Physics, Sichuan Uni-versity, Chengdu 610065)
  • Received:2006-05-08 Revised:2006-07-24 Online:2007-01-28 Published:2007-01-28
  • Contact: HU Sheng

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 O 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, ΔG0>0 kJ•mol-1 in 100~898.15 K, and the adsorption of water vapor molecule was not stable on Pt surface. Under 200 K, ΔG0<0 kJ•mol-1, and the water vapor molecule could adsorb on Pt surface steadily. ΔG0 and the equilibrium pressures of dissociation reactions have also been calculated. Above 298.15 K, ΔG0>0 kJ•mol-1. In 100~898.15 K, the water vapor molecules have no tendency to dissociate on Pt surface, and they participate in most reactions in intact molecule.

Key words: thermodynamic function, density functional theory, Pt, water vapor, adsorption, dissociation