THE CONTRIBUTION OF METAL SP ELECTRONS TO THE CHEMISORPTION OF CO - THEORETICAL-STUDIES OF CO ON LI, NA, AND CU

被引:79
作者
BAGUS, PS
PACCHIONI, G
机构
[1] TECH UNIV MUNICH, LEHRSTUHL THEORET CHEM, W-8046 GARCHING, GERMANY
[2] UNIV MILAN, CTR CNR, DIPARTIMENTO CHIM INORGAN & METALLORGAN, I-20133 MILAN, ITALY
关键词
D O I
10.1016/0039-6028(92)90678-Y
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The contribution of the Cu4sp conduction band electrons to the chemisorption bond of CO/Cu(100) has been analyzed based on ab initio wavefunctions for a cluster model of CO at an on-top site of Cu(100). The Cu 4sp electrons make a larger contribution to the bond energy than do the 3d electrons. The importance of the Cu sp electrons suggests that CO might be chemisorbed, albeit weakly, on alkali metal surfaces. Indeed, our results show that the Li-CO chemical bond could lead to CO/Li(100) being stable at about liquid nitrogen temperature. On the contrary, the interaction of CO with Na(100) is much weaker.
引用
收藏
页码:427 / 436
页数:10
相关论文
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