Acta Phys. -Chim. Sin. ›› 1996, Vol. 12 ›› Issue (09): 773-779.doi: 10.3866/PKU.WHXB19960902

• ARTICLE • Previous Articles     Next Articles

Adsorption and Diffusion of Hydrogen Atom on Pd Loe Index Surfaces

Zhang Ji-Shu,Zhang Wen-Xia,Wang Ze-Xin   

  1. Department of Applied Chemistry,Qingdao Institute of Chemical Technology,Qingdao 266042|Department of Chemistry,Shandong Normal University,Jinan 250014
  • Received:1995-12-20 Revised:1996-03-26 Published:1996-09-15
  • Contact: Zhang Ji-Shu

Abstract:

The 5-parameter-Morse potential of interaction between hydrogen and palladium was constructed, the adsorption and diffusion of hydrogen atom on Pd(100),Pd(111),Pd(110) low index surfaces were studied by means of the classical pair potential methods. The data of the adsorption sites, adsorption geometry, binding energy and eigenvibration etc were obtained for a hydrogen atom on Pd surfaces, they are in good agreement with the experimental results. Meanwhile, the construction of adsoption diffusion potential energy surface was systematically studied for three systems.

Key words: Interaction between hydrogen and palladium, The pairpotential method, Adsorption and diffusion on surfaces, Potential energy surface construction