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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 AuthorLiu, Shi(sliu@imr.ac.cn) ; Er, Suleyman(s.er@differ.nl)
2018-11-15
Source PublicationINTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN0360-3199
Volume43Issue:46Pages:21441-21450
AbstractVanadium-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.
KeywordVanadium hydrides Desorption plateau pressure Metal hydrides Hardness Density functional theory
Funding OrganizationDutch 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
DOI10.1016/j.ijhydene.2018.09.204
Indexed BySCI
Language英语
Funding ProjectDutch 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 AreaChemistry ; Electrochemistry ; Energy & Fuels
WOS SubjectChemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS IDWOS:000450377300023
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/130392
Collection中国科学院金属研究所
Corresponding AuthorLiu, Shi; Er, Suleyman
Affiliation1.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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