First-principles surface reaction rates by ring polymer molecular dynamics and neural network potential: role of anharmonicity and lattice motion-Reference-Cited by-同舟云学术

First-principles surface reaction rates by ring polymer molecular dynamics and neural network potential: role of anharmonicity and lattice motion

Published:2023 Issue:19 Volume:14 Page:5087-5098
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Li Chen¹,Li Yongle²^ORCID,Jiang Bin¹^ORCID

Affiliation:

1. 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

2. Department of Physics, International Center of Quantum and Molecular Structures, Shanghai Key Laboratory of High Temperature Superconductors, Shanghai University, Shanghai 200444, China

Abstract

Ring polymer molecular dynamics simulations based on a neural network potential yield more reliable NO desorption rate constants than transition state theory by explicitly considering the significant change of surface local structure upon adsorption.

Funder

National Natural Science Foundation of China

Chinese Academy of Sciences

Science and Technology Commission of Shanghai Municipality

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/SC/D2SC06559B

Reference88 articles.

1. Predicting Catalysis: Understanding Ammonia Synthesis from First-Principles Calculations