DV-X alpha embedded cluster studies: Chemisorption of oxygen species on NiO(100) surface
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Date
1995Author
Lu, X
吕鑫
Xu, X
徐昕
Wang, NQ
王南钦
Zhang, QE
张乾二
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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.