Theoretical studies of the chemisorbed selectivity of CO and NO on the (110) surfaces of Cu and its alloy with Ni

被引：0
|
作者：
Duan, YH
Jungen, M
机构：
来源：
PHYSICS OF LOW-DIMENSIONAL STRUCTURES | 1997年 / 10卷
关键词：
NITRIC-OXIDE; CARBON-MONOXIDE; ABINITIO CALCULATIONS; CLUSTER-MODEL; COPPER OXIDE; ADSORPTION; CATALYSTS; REDUCTION; OXIDATION; ANALOGY;
D O I：
暂无
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
The characteristics of CO and NO adsorption on (110) surfaces of Cu (modeled by Cu-14 cluster) and its alloys containing Ni (modeled by Cu13Ni and Cu12Ni2 clusters) bonded with the C and N atom, respectively, have been studied by using the Self-Consistent-Charge Discrete Variational Method (SCC-DVM). The order of the chemisorption potential of these six adsorbed systems are: Cu13Ni-NO > Cu13Ni-CO > Cu12Ni2-NO > Cu-14-NO > Cu12Ni2-CO > Cu-14-CO. The adsorption selectivities of CO and NO on the (110) surface of copper and its alloy containing Ni are discussed by analysis of the potential curve, density of states (DOS), bonding characters and the electron transfers.
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页码：103 / 115
页数：13
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