| Hydrogen trapping in vanadium carbide alloyed with transition metals | |
Tang, Shuai; Li, Linxian; Yan, Haile; Jin, Jianfeng; Peng Q(彭庆); Cai, Minghui; Li, Jianping; Liu, Zhenyu; Wang, Guodong
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| Corresponding Author | Tang, Shuai([email protected]) ; Peng, Qing([email protected]) |
| Source Publication | NUCLEAR MATERIALS AND ENERGY
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| 2023-09-01 | |
| Volume | 36Pages:11 |
| Abstract | 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. |
| Keyword | Hydrogen barrier coating Vanadium carbide First-principles calculations Transition-metal alloying |
| DOI | 10.1016/j.nme.2023.101504 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:001083664700001 |
| WOS Keyword | TENSILE PROPERTIES ; DIFFUSION BEHAVIOR ; GRAIN-BOUNDARIES ; 1ST-PRINCIPLES ; CR ; MICROSTRUCTURE ; EMBRITTLEMENT ; STABILITY ; PROPERTY ; VACANCY |
| WOS Research Area | Nuclear Science & Technology |
| WOS Subject | Nuclear Science & Technology |
| Funding Project | 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] |
| Funding Organization | 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 |
| Classification | 二类/Q1 |
| Ranking | 1 |
| Contributor | Tang, Shuai ; Peng, Qing |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/93259 |
| Collection | 非线性力学国家重点实验室 |
| Recommended Citation 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.Rp_Au:Tang, Shuai, Peng, Qing |
| APA | Tang, Shuai.,Li, Linxian.,Yan, Haile.,Jin, Jianfeng.,彭庆.,...&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. |
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| Jp2023Fa224.pdf（7779KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
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