Acta Phys. -Chim. Sin. ›› 1987, Vol. 3 ›› Issue (01): 16-21.doi: 10.3866/PKU.WHXB19870104

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A STUDY OF THE REACTION DYNAMICS OF THE ETHYLENE OXIDATION OVER Ag-Au ALLOY CATALYSTS I.THE LEPS POTENTIAL ENERGY SURFACES OF O ADSORBED ON THE SURFACE OF Ag-Au ALLOY

Xie Xiangfang; Luo weiwei; Jiang Fenglin   

  1. Department of Chemistry; Fudan University; Shanghai
  • Received:1985-09-23 Revised:1986-01-10 Published:1987-02-15

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Abstract: A model LEPS potential and a pseudo crystal approximation have been used to describe the interaction of O_2 with Ag-Au(110)face. The potential energy surfaces of oxygen on alloys with gold contents of 0, 0.15, 0.30, 0.45, 0.60, 0.80 have been investigated. Both the heights of the potential energy barrier and the heats of dissociative adsorption of oxygen increase with gold contents. The potential energy surfaces with gold contents of 0, 0.15, 0.30 exhibit a local minimum correspon- ding to molecular adsorption.