氧物种在NiO（100）面吸附的DV－Xα簇模型研究

DV-XαEmbedded Cluster Studies:Chemisorption of Oxygen Species on NiO(100)Surface

采用在晶体场中嵌入原子簇的量于化学ＤＶ－Ｘα方法，计算氧物种Ｏ２、等在ＮｉＯ（１００）面上阳离子吸附质上的吸附行为，结果表明：分子氧吸附时，产生（０．２４＜δ＜０．８８）吸附基团，并随着δ值的升高，进一步分解产生Ｏ￣－基团；各种氧物种的吸附都使得吸附位阳离子的氧化态有所升高。

Chemisorptions of oxygen species on cation site of NiO(100)surface have been studied by means of DV-Xα embedded cluster model calculations, Calculational results show that: i) Adsorption of molecular O2 species results in an adsorption state of, which subsequently faciliates the dissociation of 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.