Issue 13, 2016

Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity

Abstract

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 review, we summarize recent progress in constructing high-dimensional potential energy surfaces for polyatomic molecules interacting with transition metal surfaces based 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.

Graphical abstract: Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity

Article information

Article type
Review Article
Submitted
01 5月 2015
First published
23 6月 2015

Chem. Soc. Rev., 2016,45, 3621-3640

Author version available

Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity

B. Jiang, M. Yang, D. Xie and H. Guo, Chem. Soc. Rev., 2016, 45, 3621 DOI: 10.1039/C5CS00360A

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