Investigating the Eley–Rideal recombination of hydrogen atoms on Cu (111)<i>via</i>a high-dimensional neural network potential energy surface-Reference-Cited by-同舟云学术

Investigating the Eley–Rideal recombination of hydrogen atoms on Cu (111)viaa high-dimensional neural network potential energy surface

Published:2023 Issue:7 Volume:25 Page:5479-5488
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhu Lingjun¹,Hu Ce¹,Chen Jialu²^ORCID,Jiang Bin¹^ORCID

Affiliation:

1. School of Chemistry and Materials Science, 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, City University of Hong Kong, Hong Kong, SAR, People's Republic of China

Abstract

A prototypical Eley–Rideal reaction between incident H/D atoms and pre-covered D/H atoms on Cu (111) is studied by molecular dynamics simulations using a neural network potential with first-principles accuracy.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP05479E

Reference83 articles.

1. Direct dioxygen evolution in collisions of carbon dioxide with surfaces

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3. Atomistic Simulations of Graphene Growth: From Kinetics to Mechanism