物理化学学报 >> 1987, Vol. 3 >> Issue (01): 16-21.doi: 10.3866/PKU.WHXB19870104

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银-金合金催化乙烯氧化反应的动力学研究 Ⅰ. 氧在银-金合金表面上吸附的LEPS势能面

谢向方; 骆薇薇; 江逢霖   

  1. 复旦大学化学系
  • 收稿日期:1985-09-23 修回日期:1986-01-10 发布日期:1987-02-15

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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摘要： 本文用LEPS势能函数描述了氧与银-金合金(110)面的相互作用。计算了不同金配比时氧在合金(110)面上吸附的势能面, 讨论了不同金配比对势能面的影响, 以及对氧吸附的影响。

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.