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Dissociative chemisorption dynamics of small molecules on metal surfaces

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Abstract

Much progress has been achieved for both experimental and theoretical studies on the dissociative chemisorption of molecules on surfaces. Quantum state-resolved experimental data has provided unprecedented details for these fundamental steps in heterogeneous catalysis, while the quantitative dynamics is still not fully understood in theory. An in-depth understanding of experimental observations relies on accurate dynamical calculations, in which the potential energy surface and adequate quantum mechanical implementation are desired. This article summarizes the current methodologies on the construction of potential energy surfaces and the quantum mechanical treatments, some of which are promising for future applications. The challenges in this field are also addressed.

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  1. Key Laboratory of Mesoscopic Chemistry of Ministry of Education; Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, 210093, China

    Bin Jiang & DaiQian Xie

  2. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico, 87131, USA

    Bin Jiang

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  1. Bin Jiang
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  2. DaiQian Xie
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Jiang, B., Xie, D. Dissociative chemisorption dynamics of small molecules on metal surfaces. Sci. China Chem. 57, 87–99 (2014). https://doi.org/10.1007/s11426-013-4976-8

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