摘要
采用量子化学的SCC－DV－Xα嵌入簇模型方法考察了NO／NiO（100）吸附体系的两种不同吸附方式：以N端在正离子顶位的垂直线性吸附和弯折式吸附方式．结果表明：1）在两种吸附方式下，NO都是电子受体；2）NO与表面正离子间的成键行为尽管类似于金属亚硝基化合物，但表面电场的作用不容忽视，它是使得吸附的N－O键的σ成链增强的主因．定性解释了NO／NiO（100）面吸附体系的IR光谱行为．
Chemisorptions of NO on cation site of NiO(100) surface have been studied by means of DV-Xα embedded cluster model calculations. Two kinds of adsorption geometry have been investigated, i.e. bent and linear adsorption geometry with N-end atop the cation site. Caculation results show that: i) NO behaves as electron acceptor in the NO/NiO(100) adsorption system; ii) unlike those in the metal nitrosyl complexes, both electrostatic interaction and orbital interaction make contributions to the bonding between NO and the surface. The enhanced a bonding in the N-O bond is due to the electrostatic effect from the surface electric field. Simultaneously, the IR data of the NO/NiO(100)adsorption system have been interpretated qualitatively.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1995年第9期796-800,共5页
Acta Physico-Chimica Sinica
基金
国家自然科学基金
高校博士点专项科研基金
关键词
吸附
嵌入簇
一氧化氮
氧化镍
Chemisorption, NiO(100) surface, Embedded cluster, DV-X_α method,NO
