物理化学学报 >> 1998, Vol. 14 >> Issue (01): 8-12.doi: 10.3866/PKU.WHXB19980103

研究论文 上一篇    下一篇

金属态原子电负性的计算及应用(I)

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:1997-03-03 修回日期:1997-05-26 发布日期:1998-01-15
  • 通讯作者: 孙予罕

Calculation of the Electronegativity of Solid Metal Atom and its Application(I)

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

  1. State Key Laboratory of Coal Conversion,Institute of Coal Chemistry,Academia Sinica,Taiyuan 030001
  • Received:1997-03-03 Revised:1997-05-26 Published:1998-01-15
  • Contact: Sun Yu-Han

摘要:

提出了一种表示金属态原子电负性的计论方法,即X=Pexp(-KsR),其中P为Pauling电负性,Ks为Thomas-Fermi定义的表示金属晶体内某一金属原子核外电子受邻近配位原子屏蔽长度的倒数,R为该金属的一价离子半径.通过将由此获得的金属态原子电负性值及Pauling电负性值同金属表面的电子脱出功,CO、O2分子在某些过渡金属表面上的解离吸附热数值关联结果比较,发现提出的金属态原子电负性概念能更准确地反映过渡金属在催化过程中所表现出的各种热化学性质.

关键词: 电负性, 金属态原子, 屏蔽长度, 电子脱出功, 吸附热

Abstract:

 An empirical method is presented for calculating electronegativity of solid metal atom(Z),that is
X=Pexp(-KsR)
where P is Pauling's element electronegativity,1/Ks is the Thomas-Fermi screening lenthg, R is the radius of univalent metal ions. It is found that the X values can give better relationships between X and some thermochemical properties in catalytic process (such as work function, heat of adsorption, etc.)than Pauling's electronegativity.

Key words: Electronegativity, Solid metal atom, Work function, Heat of adsorption, Screen length