Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (3): 424.
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LU Xin, XU Xin, WANG Nan-Qin, ZHANG Qian-Er
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Abstract: The chemisorptions of CO, NO and O2 on the cation siteof NiO(100) surface have been studied by means of DV-Xα embedded cluster model calculations. Two competitive effects have been found in the chemisorption systems: one is the electrostatic interaction and the other is σ/π donation/back-donation bonding mechanism. The former effect for the chemisorbed XO molecules follows the order: CO>NO>O2, while the latter effect follows NO>O2>CO. We conclude that the COchemisorption is mainly electrostatic, while both effects contribute comparatively to the NO or O2 cheniisorptions. The IR behaviour of chemisorption molecules is also explained qualitatively.
Key words: NiO(100) surface, Chemisorption Embedded cluster DV-Xα method
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LU Xin, XU Xin, WANG Nan-Qin, ZHANG Qian-Er . DV-Xα Embedded Cluster Studies on Chemisorptions of CO, NO and O2on NiO(100) Surface[J]. Chem. J. Chinese Universities, 1995, 16(3): 424.
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http://www.cjcu.jlu.edu.cn/EN/Y1995/V16/I3/424
