1 results match your criteria: "University of Science and Technology of China Hefei Anhui 230026 China bjiangch@ustc.edu.cn.[Affiliation]"
First-principles surface reaction rates by ring polymer molecular dynamics and neural network potential: role of anharmonicity and lattice motion.
Chem Sci
May 2023
Key Laboratory of Precision and Intelligent Chemistry, Department of Chemical Physics, Key Laboratory of Surface and Interface Chemistry and Energy Catalysis of Anhui Higher Education Institutes, University of Science and Technology of China Hefei Anhui 230026 China
Elementary gas-surface processes are essential steps in heterogeneous catalysis. A predictive understanding of catalytic mechanisms remains challenging due largely to difficulties in accurately characterizing the kinetics of such steps. Experimentally, thermal rates for elementary surface reactions can now be measured using a novel velocity imaging technique, providing a stringent testing ground for rate theories.
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