Hydrogen trapping in vanadium carbide alloyed with transition metals

doi:10.1016/j.nme.2023.101504

CORC > 力学研究所 > 中国科学院力学研究所 > 非线性力学国家重点实验室

	Hydrogen trapping in vanadium carbide alloyed with transition metals
	Tang, Shuai 5; Li, Linxian 5; Yan, Haile 4; Jin, Jianfeng 4; Peng, Qing 2,3; Cai, Minghui 1,5; Li, Jianping 5; Liu, Zhenyu 4; Wang, Guodong 5
刊名	NUCLEAR MATERIALS AND ENERGY
	2023-09-01
卷号	36 页码:11
关键词	Hydrogen barrier coating Vanadium carbide First-principles calculations Transition-metal alloying
DOI	10.1016/j.nme.2023.101504
通讯作者	Tang, Shuai(tangshuai@ral.neu.edu.cn) ; Peng, Qing(pengqing@imech.ac.cn)
英文摘要	The mechanism of hydrogen trapping in carbides via transition metal alloying is essential for material design of hydrogen barrier coatings in hydrogen energy applications, which however, is still elusive. Herein we have investigated the effect of transition metal solutes (Ti, Cr, Zr, Nb, and Mo) doping on multiple hydrogen trapping in vanadium carbide using density functional theory calculations. The hydrogen binding energetics with alloying elements depends on the local atomic environment of neighboring interstitial sites. The hydrogen trapping ability is ordered by Cr > Zr > Nb > Ti > Mo. Cr dopant has a distinctive performance, because its first-nearest-neighbor trigonal interstitial sites are more stable, and up to six hydrogen atoms can be trapped, surpassing other elements. This distinction is partially attributed to less lattice contractive distortion and lower loss of charge. Charge transfer and electronic analysis indicate that C-H interactions play a critical role in hydrogen binding energies. The stability of multiple hydrogen could be measured by the length and strength of the C-H bond.
资助项目	National Natural Science Foundation of China[52175293] ; National Natural Science Foundation of China[51774083] ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences[2022RALKFKT006] ; Open Research Fund of State Key Labo- ratory of Rolling and Automation, Northeastern University[B20029] ; 111 Project[12272378] ; [E1Z1011001]
WOS关键词	TENSILE PROPERTIES ; DIFFUSION BEHAVIOR ; GRAIN-BOUNDARIES ; 1ST-PRINCIPLES ; CR ; MICROSTRUCTURE ; EMBRITTLEMENT ; STABILITY ; PROPERTY ; VACANCY
WOS研究方向	Nuclear Science & Technology
语种	英语
WOS记录号	WOS:001083664700001
资助机构	National Natural Science Foundation of China ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences ; Open Research Fund of State Key Labo- ratory of Rolling and Automation, Northeastern University ; 111 Project
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/93258]
专题	力学研究所_非线性力学国家重点实验室
通讯作者	Tang, Shuai; Peng, Qing
作者单位	1.Northeastern Univ, Key Lab Lightweight Struct Mat, Shenyang 110819, Liaoning, Peoples R China 2.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China 4.Northeastern Univ, Sch Mat Sci & Engn, Shenyang 110819, Peoples R China 5.Northeastern Univ, State Key Lab Rolling & Automat, Shenyang 110819, Peoples R China
推荐引用方式 GB/T 7714	Tang, Shuai,Li, Linxian,Yan, Haile,et al. Hydrogen trapping in vanadium carbide alloyed with transition metals[J]. NUCLEAR MATERIALS AND ENERGY,2023,36:11.
APA	Tang, Shuai.,Li, Linxian.,Yan, Haile.,Jin, Jianfeng.,Peng, Qing.,...&Wang, Guodong.(2023).Hydrogen trapping in vanadium carbide alloyed with transition metals.NUCLEAR MATERIALS AND ENERGY,36,11.
MLA	Tang, Shuai,et al."Hydrogen trapping in vanadium carbide alloyed with transition metals".NUCLEAR MATERIALS AND ENERGY 36(2023):11.