多原子分子解离吸附过程中的模式特异性和键选择性

多原子分子解离吸附过程中的模式特异性和键选择性

主讲人 :郭华教授 美国新墨西哥大学

Dissociative chemisorption is the initial and often rate-limiting step in many heterogeneous processes. As a result, an in-depth understanding of the reaction dynamics of such processes is of great importance for the establishment of a predictive model of heterogeneous catalysis. Overwhelming experimental evidence has suggested that these processes have a non-statistical nature and excitations in various reactant modes have a significant impact on reactivity. A comprehensive characterization of the reaction dynamics requires a quantum mechanical treatment on a global potential energy surface. In this talk, we summarize recent progress in constructing high-dimensional potential energy surfaces for polyatomic molecules interacting with transition l surfaces d on the plane-wave density functional theory and in quantum dynamical studies of dissociative chemisorption on these potential energy surfaces. A special focus is placed on the mode specificity and bond selectivity in these gas–surface collisional processes, and their rationalization in terms of the recently proposed Sudden Vector Projection model.

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主讲人简介：

郭华教授1982年本科毕业于成都电子科技大学，1985年在四川大学获硕士学位，导师为鄢国森教授。1988年于英国Sussex大学获博士学位，师从英国皇家学会会士John N. Murrell。后赴美国西北大学，在George C. Schatz课题组从事博士后研究。1990年－1998年历任美国Toledo大学助理教授、副教授。1998年加入新墨西哥大学，目前是新墨西哥大学的物理系和化学系杰出教授。2013年，郭华教授获选美国物理学会会士。郭华教授的研究方向涵盖气相反应动力学、气体－表面反应动力学、非均相催化与酶催化反应机理等。