摘要
用SCC-DV-X_a 法计算CO在金属氧化物助催的铑上的化学吸附。结果定量地证明了Blyhoider 关于CO 在过渡金属上化学吸附模型的正确性。含亲氧性助催剂有利于CO在铑表面的倾斜吸附。金属氧化物助催剂的主要作用在于促进铑反馈电子到CO的2π反键轨道,削弱C—O键,促进了CO的活化。
The SCC-DV-Xa method is used to calculate the chemisorption of CO on metal-oxide promoted Rh catalysts. The results show quantitatively the validity of the σ-π interaction model of CO chemisorption on transition metal proposed by Blyholder. Addition of the oxyphillic promoters is advantageous to the CO tilted adsoption with the O atom approaching the metal ion of the promoter. The results also show that the main action of the promoter is to facilitate the electron back-donation from the d orbital of Rh metal to the 2π orbital of the CO molecule, resulting in the decreasing of the txnd strength and the vibrational wavenumber of CO, thus activating the adsorbed CO molecules.
出处
《厦门大学学报（自然科学版）》
CAS
CSCD
北大核心
1989年第6期600-603,共4页
Journal of Xiamen University：Natural Science
基金
国家自然科学基金
关键词
一氧化碳
铑
催化剂
量子化学
吸附
CO chemisorption, Rh catalyst, Metal-oxide promoter, SCC-DV-Xa
