DV-X alpha embedded cluster studies: Chemisorption of oxygen species on NiO(100) surface

Abstract

Chemisorptions of oxygen species on cation site of NiO(100) surface have been studied by means of DV-Xa embedded cluster model calculations, Calculational results show that: i) Adsorption of molecular O-2 species results in an adsorption state of O-2(delta-), which subsequently faciliates the dissociation oi the O-O bond to give rise to an O- adspecies ii) the adsorptions of all the investigated oxygen species increase the oxide state of the cations.