氧在C－Ni（100）表面反应动力学的研究──Ⅱ．动力学计算结果  

DYNAMICAL STUDY OF REACTION OF OXYGEN MOLECULE WITH CARBON ATOM ADSORBED ON Ni(100) SURFACE Ⅱ. TRAJECTORY CALCULATIONS

作　　者：俞华根 程极源[1] 

机构地区：[1]中国科学院成都有机化学研究所

出　　处：《Chinese Journal of Catalysis》1994年第1期54-57,共4页催化学报（英文）

基　　金：国家"八五"功关资助

摘　　要：根据Ｏ２＋Ｃ－Ｎｉ（１００）表面反应的推广ＬＥＰＳ势能面，并用ＱＣＴ方法研究了该体系的反应动力学行为．结果给出了分子化学吸附和解离原子化学吸附及ＣＯ脱附反应的分子动态特征，以及态－态过程的吸附几率．考察了各种能量形式对吸附、脱附几率的影响和各类吸附、脱附几率的变化规律．he quasi-classical trajectory calculations have been performed forthe molecule of oxygen scattered by nickel surface covered by a carbonatom based on the extended LEPS potential of the interaction of O2+C-Ni(100). The trajectories illustrate the molecular dynamical charactersof molecular and dissociative chemisorptions, and the CO desorption.These trajectories show that a long-lived coxnplex [CO2] with a lifetimeof roughly 120 a.u. is formed on Ni(100) surface. The probabilities ofvarious adsorptions are given by changing translational, vibrational androtational energies, only five reaction channels occurred practically inthe dynamical calculations in spite of haVing ten possible channels interms of the potential surfaces. And the Products CO +[O]s or [CO ] s +[O]s, are dominant. The rules of probability of adsorption and the mechanism of CO2 formation are also discussed.

关 键 词：氧 吸附 碳 反应动力学 轨迹 镍 

分 类 号：O613.3[理学—无机化学]