Influence of element substitution on structural stability and hydrogen storage performance: A theoretical and experimental study on TiCr2-xMnx alloy
作者:Jiang, WB (Jiang, Wenbin) [1] , [2] ; He, CC (He, Changchun) [3] ; Yang, XB (Yang, Xiaobao) [3] ; Xiao, XZ (Xiao, Xuezhang) [4] ; Ouyang, LZ (Ouyang, Liuzhang) [1] , [2] , [5] , [6] ; Zhu, M (Zhu, Min) [1] , [2]
卷197
页564-573
DOI10.1016/j.renene.2022.07.113
出版时间SEP 2022
在线发表AUG 2022
已索引2022-10-08
文献类型Article
摘要
AB2-type alloys have been widely used for metal hydride hydrogen compressors and hydrogen storage systems. The crystal structure and hydrogen storage properties mostly rely on their composition and atomic distribution. Thus, revealing the relationship between structure and properties can lead to the design of alloys with optimized properties for hydrogen storage application. Here, the structure stability, bonding energy, thermodynamic and kinetic properties of TiCr2-xMnx (x = 0, 0.25, 0.5, 0.75, 1) alloy/hydride have been firstly investigated by combining density functional theory calculation and experiment. It demonstrates that Mn-doped TiCr2 alloy has a stable C14 phase, and Mn can optionally substitute for Cr sites. Additionally, with increase of Mn content, the desorption plateau increases and the delta H value decreases. In particular, the delta H values of TiCr2-xMnx hydrides are consistent with the heat released when H atoms occupy the interstitial interstices. Finally, the hydrogen absorption kinetics simulation shows that Mn is unfavorable to the hydrogen absorption kinetics, in which TiCrMn is 124 s longer than TiCr2 when 90% hydrogen-absorption capacity is reached. The relationship between calculations and experiments presents here can be used as a reference for subsequent screening of alloying elements with high melting point and cost for metal hydride system.
关键词
作者关键词TiCr2-xMnx alloyStructural stabilityHydrogen storage propertiesFirst-principles
Keywords PlusSTATISTICAL THERMODYNAMICSHEATMNTIDISSOCIATIONCOMPRESSORSADSORPTIONKINETICSSITESZRFE2
作者信息
通讯作者地址
Ouyang, Liuzhang
(通讯作者)
South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510641, Peoples R China
通讯作者地址
Ouyang, Liuzhang
(通讯作者)
South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510641, Peoples R China
所属机构
South China University of Technology
通讯作者地址
Yang, Xiaobao
(通讯作者)
South China Univ Technol, Dept Phys, Guangzhou 510641, Peoples R China
通讯作者地址
Xiao, Xuezhang
(通讯作者)
Zhejiang Univ, Sch Mat Sci & Engn, State Key Lab Silicon Mat, Hangzhou 310027, Peoples R China
地址
1 South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510641, Peoples R China
2 South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510641, Peoples R China
3 South China Univ Technol, Dept Phys, Guangzhou 510641, Peoples R China
4 Zhejiang Univ, Sch Mat Sci & Engn, State Key Lab Silicon Mat, Hangzhou 310027, Peoples R China
5 China Australia Joint Lab Energy & Environm Mat, Guangzhou 510641, Peoples R China
电子邮件地址scxbyang@scut.edu.cnxzxiao@zju.edu.cnmeouyang@scut.edu.cn
类别/分类
研究方向Science & Technology - Other TopicsEnergy & Fuels
引文主题
2 Chemistry
2.282 Hydrogen Chemistry & Storage
2.282.594 Hydrogen Storage
Sustainable Development Goals
07 Affordable and Clean Energy
Web of Science 类别Green & Sustainable Science & TechnologyEnergy & Fuels