THEORETICAL-STUDIES OF CO AND NO ON CUO AND CU2O(110) SURFACES

被引：19

作者：

DUAN, YH

ZHANG, KM

XIE, XD

机构：

来源：

SURFACE SCIENCE | 1994年 / 321卷 / 03期

关键词：

D O I：

10.1016/0039-6028(94)90183-X

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 characteristics of CO and NO adsorption on surfaces of CuO(110) and Cu2O(110) have been studied by using the self-consistent-charge discrete variational X(a) method (SCC-DV-X(a)). The calculated results show that the CO and NO molecules are perpendicularly adsorbed on cuprous ions of Cu2O and cupric ions of CuO, respectively and with oxygen pointing upward in both cases. The order of chemisorption energy of the four adsorbed systems is: CuO-NO > Cu2O-CO > Cu2O-NO > CuO-CO. In all chemisorptions discussed d orbitals of Cu do play an important role.

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页码：L249 / L254

页数：6

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