Format

Send to

Choose Destination
Nanomaterials (Basel). 2019 Mar 20;9(3). pii: E461. doi: 10.3390/nano9030461.

A DFT Study of Hydrogen Storage in High-Entropy Alloy TiZrHfScMo.

Author information

1
School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, China. hujutao_uestc@sina.com.
2
Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, China. huahaishen@caep.cn.
3
School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, China. mjianglw@gmail.com.
4
Department of ATF R & D, China Nuclear Power Technology Research Institute Co., Ltd., Shenzhen 518000, China. gonghengfeng@cgnpc.com.cn.
5
School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, China. hyxiao@uestc.edu.cn.
6
Department of Physics, Lanzhou City University, Lanzhou 730070, China. lzjcaep@126.com.
7
Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, China. guangaisun@163.com.
8
School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, China. xtzu@uestc.edu.cn.

Abstract

In recent years, high-entropy alloys have been proposed as potential hydrogen storage materials. Despite a number of experimental efforts, there is a lack of theoretical understanding regarding the hydrogen absorption behavior of high-entropy alloys. In this work, the hydrogen storage properties of a new TiZrHfScMo high-entropy alloy are investigated. This material is synthesized successfully, and its structure is characterized as body-centered cubic. Based on density functional theory, the lattice constant, formation enthalpy, binding energy, and electronic properties of hydrogenated TiZrHfScMo are all calculated. The calculations reveal that the process of hydrogenation is an exothermic process, and the bonding between the hydrogen and metal elements are of covalent character. In the hydrogenated TiZrHfScMo, the Ti and Sc atoms lose electrons and Mo atoms gain electrons. As the H content increases, the <Ti⁻H> bonding is weakened, and the <Hf⁻H> and <Mo⁻H> bonding are strengthened. Our calculations demonstrate that the TiZrHfScMo high-entropy alloy is a promising hydrogen storage material, and different alloy elements play different roles in the hydrogen absorption process.

KEYWORDS:

DFT; high-entropy alloys; hydrogenation; overlap population; projected density of state

PMID:
30897701
DOI:
10.3390/nano9030461
Free full text

Supplemental Content

Full text links

Icon for Multidisciplinary Digital Publishing Institute (MDPI)
Loading ...
Support Center