Hydrogen storage properties of Mg0.10Ti0.30V0.25Zr0.10Nb0.25 lightweight high entropy alloy: A theoretical study

被引：16

作者：

Deng, Yuhui ^{[1
]}

Hu, Jutao ^{[1
]}

Zhao, Siqin ^{[1
]}

Wang, Weidu ^{[2
,3
]}

Xie, Lei ^{[2
]}

Sun, Guangai ^{[2
]}

Shen, Huahai ^{[2
]}

Zu, Xiaotao ^{[1
]}

Xiao, Haiyan ^{[1
]}

机构：

[1] Univ Elect Sci & Technol China, Sch Phys, Chengdu 611731, Peoples R China

[2] China Acad Engn Phys, Inst Nucl Phys & Chem, Mianyang 621900, Peoples R China

[3] Fudan Univ, Inst Modern Phys, Shanghai 200433, Peoples R China

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2024年 / 50卷

基金：

中国国家自然科学基金;

关键词：

First-principles calculation; Mg-based high entropy alloys; Phase transformation; Hydrogen storage; TOTAL-ENERGY CALCULATIONS; PHASE-STABILITY; BAND-STRUCTURE; DUAL FUEL; 1ST-PRINCIPLES; HYDRIDES; MICROSTRUCTURE; PERFORMANCE; ABSORPTION; SIMULATION;

D O I：

10.1016/j.ijhydene.2023.07.075

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In the past several years, Mg-based high entropy alloys (HEAs) have attracted great attention in high gravimetric hydrogen storage capacity. In this work, the hydrogen storage properties of Mg0.10Ti0.30V0.25Zr0.10Nb0.25 HEA are investigated by first-principles calculations. With increasing hydrogen concentration, the structural stability of BCC and FCC hydrides decreases and increases, respectively. By comparing the lattice constants, number of hydrogenation-induced abnormal short hydrogen-hydrogen bonds and radial distribution functions of BCC and FCC hydrides, it is found that the hydrogen accommodation ability of BCC phase is weaker than that of FCC phase, and a BCC to FCC phase transformation occurs during hydrogenation process. Further total energy calculations suggest that the threshold hydrogen content of phase transformation for Mg0.10Ti0.30V0.25Zr0.10 Nb0.25 is around H/M = 1.16. By phonon spectra calculation, the maximum gravimetric hydrogen storage capacity of Mg0.10Ti0.30V0.25Zr0.10Nb0.25 is predicated to be as high as 3.16 wt%, demonstrating that Mg0.10Ti0.30V0.25Zr0.10Nb0.25 HEA is a potential hydrogen storage material. (c) 2023 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：314 / 323

页数：10

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