物理化学学报 >> 1998, Vol. 14 >> Issue (03): 204-209.doi: 10.3866/PKU.WHXB19980303

研究论文 上一篇    下一篇

金属态原子电负性的计算及应用(II)

王贵昌, 孙予罕, 钟炳   

  1. 中国科学院山西煤炭化学研究所煤转化国家重点实验室,太原 030001
  • 收稿日期:1997-07-14 修回日期:1997-09-12 发布日期:1998-03-15
  • 通讯作者: 孙予罕

Calculation of Solid Metal Atom's Electronegativity and its Application(II)

Wang Gui-Chang, Sun Yu-Han, Zhong Bing   

  1. State Key Laboratory of Coal Conversion,Institute of Coal Chemistry,Chinese Academy of Sciences,Taiyuan 030001
  • Received:1997-07-14 Revised:1997-09-12 Published:1998-03-15
  • Contact: Sun Yu-Han

摘要:

利用修正后的Pauling计算单键键能的公式对H2、O2、CO双原子分子在某些过渡金属上解离吸附参数(包括活化吸附热,金属-吸附物种表面键能)进行了计算,获得了丰富的表面键能量参数数值,弥补了实验数据的不足.从而,为在一定程度上帮助人们从分子微观动力学的角度认识催化反应的实质,报供了较为可靠的理论依据.

关键词: 电负性, 金属态原子, 屏蔽长度, 吸附热, 表面化学键能

Abstract:

In this paper, heat of chemisorption and surface bond energies of diatomic molecules (H2, O2, CO) on some transition metals surface are empirically calculated based on the modified Pauling's equation, i.e.,
EM-A,S=(αEM-M+EA-A,S)/2+23(X-βXA)2
where XM is a newly defined electronegativity of solid matal atom by the author. These surface bond energies will be useful for understanding the nature of catalytic surface reaction.

Key words: Electronegativity, Solid metal atom, Screen length, Heat of chemisorption, Surface bond energy