Hydrogen storage properties of Li-decorated B2S monolayers: A DFT study

doi:10.1016/j.ijhydene.2019.04.234

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	Hydrogen storage properties of Li-decorated B2S monolayers: A DFT study
	Liu, Zhiyang 2,3,4; Liu, Shi 2; Er, Suleyman 1,4
刊名	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
	2019-06-21
卷号	44 期号:31 页码:16803-16810
关键词	DFT 2D materials B2S Li Molecular hydrogen storage
ISSN号	0360-3199
DOI	10.1016/j.ijhydene.2019.04.234
通讯作者	Er, Suleyman(s.er@differ.nl)
英文摘要	Hydrogen storage properties of Li functionalized B2S honeycomb monolayers are studied using density functional theory calculations. The binding of H-2 molecules to the clean B2S sheet proceeds through physisorption. Dispersed Li atoms on the monolayer surface increase both the hydrogen binding energies and the hydrogen storage capacities significantly. Additionally, ab initio molecular dynamics calculations show that there is no kinetic barrier during H-2 desorption from lithiated B2S. Among the studied B8S4Lix (x = 1, 2, 4, and 12) compounds, the B8S4Li4 is found to be the most promising candidate for hydrogen storage purposes; with a 9.1 wt% H-2 content and 0.14 eV/H-2 average hydrogen binding energy. Furthermore, a detailed analysis of the electronic properties of the B8S4Li4 compound before and after H-2 molecule adsorption confirms that the interactions between Li and H-2 molecules are of electrostatic nature. (C) 2019 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
资助项目	Dutch Organisation for Internationalization in Education (NUFFIC) ; China Scholarship Council (CSC) ; initiative Computational Sciences for Energy Research of Shell and the Netherlands Organisation for Scientific Research (NWO) ; SURF Cooperative
WOS研究方向	Chemistry ; Electrochemistry ; Energy & Fuels
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000472991100072
资助机构	Dutch Organisation for Internationalization in Education (NUFFIC) ; China Scholarship Council (CSC) ; initiative Computational Sciences for Energy Research of Shell and the Netherlands Organisation for Scientific Research (NWO) ; SURF Cooperative
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/134265]
专题	金属研究所_中国科学院金属研究所
通讯作者	Er, Suleyman
作者单位	1.DIFFER Dutch Inst Fundamental Energy Res, Ctr Computat Energy Res, Zaale 20, NL-5612 AJ Eindhoven, Netherlands 2.Chinese Acad Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China 3.Univ Sci & Technol China, Sch Mat Sci & Engn, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China 4.DIFFER Dutch Inst Fundamental Energy Res, Zaale 20, NL-5612 AJ Eindhoven, Netherlands
推荐引用方式 GB/T 7714	Liu, Zhiyang,Liu, Shi,Er, Suleyman. Hydrogen storage properties of Li-decorated B2S monolayers: A DFT study[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2019,44(31):16803-16810.
APA	Liu, Zhiyang,Liu, Shi,&Er, Suleyman.(2019).Hydrogen storage properties of Li-decorated B2S monolayers: A DFT study.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,44(31),16803-16810.
MLA	Liu, Zhiyang,et al."Hydrogen storage properties of Li-decorated B2S monolayers: A DFT study".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 44.31(2019):16803-16810.