Effects of alloying elements (Al, Mn, Ru) on desorption plateau pressures of vanadium hydrides: An experimental and first-principles study

doi:10.1016/j.ijhydene.2018.09.204

IMR OpenIR

	Effects of alloying elements (Al, Mn, Ru) on desorption plateau pressures of vanadium hydrides: An experimental and first-principles study
	Liu, Zhiyang 1,2,3; Xiong, Liangyin 1; Li, Jing 1; Liu, Shi 1; Er, Suleyman 3,4
通讯作者	Liu, Shi(sliu@imr.ac.cn) ; Er, Suleyman(s.er@differ.nl)
	2018-11-15
发表期刊	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN	0360-3199
卷号	43 期号:46 页码:21441-21450
摘要	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.
关键词	Vanadium hydrides Desorption plateau pressure Metal hydrides Hardness Density functional theory
资助者	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
收录类别	SCI
语种	英语
资助项目	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研究方向	Chemistry ; Electrochemistry ; Energy & Fuels
WOS类目	Chemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS记录号	WOS:000450377300023
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：15[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/130392
专题	中国科学院金属研究所
通讯作者	Liu, Shi; Er, Suleyman
作者单位	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
推荐引用方式 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.