| Effects of alloying elements (Al, Mn, Ru) on desorption plateau pressures of vanadium hydrides: An experimental and first-principles study | |
| Liu, Zhiyang1,2,3; Xiong, Liangyin1; Li, Jing1; Liu, Shi1; Er, Suleyman3,4 | |
| Corresponding Author | Liu, Shi(sliu@imr.ac.cn) ; Er, Suleyman(s.er@differ.nl) |
| 2018-11-15 | |
| Source Publication | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
 |
| ISSN | 0360-3199 |
| Volume | 43Issue:46Pages:21441-21450 |
| Abstract | Vanadium-based alloys are promising for the reversible and compact storage of renewable hydrogen. To improve the hydrogen desorption plateau pressure of vanadium hydrides, V-3A binary alloys of V97Al3, V97Mn3, and V97Ru3 were prepared by vacuum arc melting. Hydrogen absorption and desorption properties of the newly prepared V-3A alloys were studied, and compared to vanadium hydrides, by pressure-composition temperature measurements and first-principles calculations. Among the studied materials, V-3Ru showed the highest hydrogen desorption plateau pressures between T = 373 and 433 K. During hydrogen loading, V-3Ru also reached the highest hydrogen to metal ratio between the alloys. Meanwhile, V-3Ru was also the alloy with the highest hardness. Findings of hydrogen absorption and desorption measurements were supported with DFT calculations of hydride formation energies. The calculated DOS, ELF and atomic charges were used to study the effects of alloying on the electronic properties of hydrides. The bonding interactions in vanadium dihydrides were influenced the most through Al alloying, whereas V-3Mn and V-3Ru hydrides showed comparable electronic properties. (C) 2018 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved. |
| Keyword | Vanadium hydrides Desorption plateau pressure Metal hydrides Hardness Density functional theory |
| Funding Organization | Dutch Organisation for Internationalization in Education (NUFFIC) ; China Scholarship Council (CSC) ; Netherlands Organisation for Scientific Research (NWO) ; initiative Computational Sciences for Energy Research of Shell ; SURF Cooperative |
| DOI | 10.1016/j.ijhydene.2018.09.204 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | Dutch Organisation for Internationalization in Education (NUFFIC) ; China Scholarship Council (CSC) ; Netherlands Organisation for Scientific Research (NWO) ; initiative Computational Sciences for Energy Research of Shell ; SURF Cooperative |
| WOS Research Area | Chemistry ; Electrochemistry ; Energy & Fuels |
| WOS Subject | Chemistry, Physical ; Electrochemistry ; Energy & Fuels |
| WOS ID | WOS:000450377300023 |
| Publisher | PERGAMON-ELSEVIER SCIENCE LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/130386 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Liu, Shi; Er, Suleyman |
| Affiliation | 1.Chinese Acad Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China 3.DIFFER Dutch Inst Fundamental Energy Res, Zaale 20, NL-5612 AJ Eindhoven, Netherlands 4.DIFFER Dutch Inst Fundamental Energy Res, Ctr Computat Energy Res, Zaale 20, NL-5612 AJ Eindhoven, Netherlands |
| Recommended Citation GB/T 7714 | Liu, Zhiyang,Xiong, Liangyin,Li, Jing,et al. Effects of alloying elements (Al, Mn, Ru) on desorption plateau pressures of vanadium hydrides: An experimental and first-principles study[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2018,43(46):21441-21450. |
| APA | Liu, Zhiyang,Xiong, Liangyin,Li, Jing,Liu, Shi,&Er, Suleyman.(2018).Effects of alloying elements (Al, Mn, Ru) on desorption plateau pressures of vanadium hydrides: An experimental and first-principles study.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,43(46),21441-21450. |
| MLA | Liu, Zhiyang,et al."Effects of alloying elements (Al, Mn, Ru) on desorption plateau pressures of vanadium hydrides: An experimental and first-principles study".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 43.46(2018):21441-21450. |
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