Study of the hydrogen absorption behaviour of a “number-sensitive” Mg atom: ultra-high hydrogen storage in MgHn (n = 1

Study of the hydrogen absorption behaviour of a “number-sensitive” Mg atom: ultra-high hydrogen storage in MgH_n (n = 1–20) clusters

Published:2023 Issue:25 Volume:11 Page:13774-13782
ISSN:2050-7488
Container-title:Journal of Materials Chemistry A
language:en
Short-container-title:J. Mater. Chem. A

Author:

Zhu Ben-Chao¹^ORCID,Liu Guang-Hui²,Deng Ping-Ji¹,Liu Chun-Jing¹,Liao Yan-Hua³,Zeng Lu⁴,Zhao Jun¹

Affiliation:

1. School of Public Health, Hubei University of Medicine, Shiyan 442000, China

2. Daye Special Steel Co., Ltd, Huangshi 435100, P. R. China

3. School of Mathematics and Physics, Hubei Polytechnic University, Huangshi 435003, China

4. College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China

Abstract

A DFT study of MgHn (n = 1–20) clusters shows that a single Mg atom exhibits a magical ability of "odd–even recognition" of the attraction of H atoms, and MgH7 and MgH12 clusters have an impressive storage capacity of 22.69 wt% and 33.47 wt%.

Funder

Natural Science Foundation of Hubei Province

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/TA/D3TA01699D

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