Effects of pressure on hydrogen diffusion behaviors in MgO-Reference-Cited by-同舟云学术

Effects of pressure on hydrogen diffusion behaviors in MgO

Published:2023 Issue:29 Volume:25 Page:19824-19833
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yang Kaishuai¹²³^ORCID,Tao Xixi¹^ORCID,Zeng Zhi²³,Wang Xianlong²³^ORCID

Affiliation:

1. School of Electronic and Information Engineering, Changshu Institute of Technology, Suzhou 215000, P. R. China

2. Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, P. R. China

3. Science Island Branch of Graduate School, University of Science and Technology of China, Hefei 230026, P. R. China

Abstract

DFT calculations show that H atoms tend to form H2 molecules, and H2 molecules tend to be clustering in MgO. Energy barriers for H and H2 diffusion in MgO increase with pressure. Quantitative diffusion ratios of H migrating in MgO are obtained.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Jiangsu Province

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/D3CP00707C

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