Abstract:

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 σ 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.

Key words: Chemisorption, NiO(100) surface, Embedded cluster, DV-X_a method, NO