Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (11): 1757.
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LU Xin, XU Xin, WANG Nan-Qin, ZHANG Qian-Er
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Abstract: 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 O2species results in an adsorption state of O22-, 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.
Key words: Oxygen adspecies, NiO(100)surface, Embedded cluster DV-Xα, Adsorption-induced oxidation of cation
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LU Xin, XU Xin, WANG Nan-Qin, ZHANG Qian-Er. DV-XαEmbedded Cluster Studies:Chemisorption of Oxygen Species on NiO(100)Surface[J]. Chem. J. Chinese Universities, 1995, 16(11): 1757.
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