The design of Mg-Ti-V-Nb-Cr lightweight high entropy alloys for hydrogen storage

被引：0

作者：

Deng, Yuhui ^{[1
]}

Chen, Xin ^{[2
]}

Qi, Hangbo ^{[2
]}

Feng, Shan ^{[2
]}

Wang, Weidu ^{[3
,4
]}

Xie, Lei ^{[3
]}

Sun, Guangai ^{[3
]}

Shen, Huahai ^{[3
]}

Zu, Xiaotao ^{[2
]}

Xiao, Haiyan ^{[1
,2
]}

机构：

[1] Univ Elect Sci & Technol China, Yangtze Delta Reg Inst Huzhou, Huzhou 313001, Peoples R China

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

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

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

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2024年 / 87卷

基金：

中国国家自然科学基金;

关键词：

Density functional theory; Mg-containing high entropy alloys; Hydrogen storage; TOTAL-ENERGY CALCULATIONS; BAND-STRUCTURE; SEPARATION; EXCHANGE;

D O I：

10.1016/j.ijhydene.2024.09.115

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 this study, body-centered-cubic Ti24V18Nb6Cr12 high entropy alloy (HEA) is selected as the matrix to design Mg-Ti-V-Nb-Cr lightweight HEAs. Based on first-principles calculations, the hydrogen storage properties of a series of Mg-Ti-V-Nb-Cr HEAs are systematically investigated. The designed Mg-based HEAs are found to be stable after hydrogenation and exhibit high gravimetric hydrogen storage capacities (HSCs). Particularly, the gravimetric HSC of Mg6Ti24V18Cr12 HEA is as high as 4.091 wt%. Besides, the dehydrogenation temperature of the Mg-Ti-V-Nb-Cr HEAs decreases obviously with increasing Mg content, which results from the weakened bonding strength of <M-H> pairs. This study demonstrates that the Mg6Ti24V18Cr12 HEA is a potential candidate for hydrogen storage.

引用

页码：1327 / 1337

页数：11

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