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

School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, China
Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, China
Department of ATF R & D, China Nuclear Power Technology Research Institute Co., Ltd., Shenzhen 518000, China
Department of Physics, Lanzhou City University, Lanzhou 730070, China
Authors to whom correspondence should be addressed.
These authors contributed equally to this work.
Nanomaterials 2019, 9(3), 461;
Received: 13 February 2019 / Revised: 7 March 2019 / Accepted: 13 March 2019 / Published: 20 March 2019
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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. View Full-Text
Keywords: DFT; high-entropy alloys; hydrogenation; projected density of state; overlap population DFT; high-entropy alloys; hydrogenation; projected density of state; overlap population

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Hu, J.; Shen, H.; Jiang, M.; Gong, H.; Xiao, H.; Liu, Z.; Sun, G.; Zu, X. A DFT Study of Hydrogen Storage in High-Entropy Alloy TiZrHfScMo. Nanomaterials 2019, 9, 461.

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