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

doi:10.1016/j.ijhydene.2019.04.234

IMR OpenIR

	Hydrogen storage properties of Li-decorated B2S monolayers: A DFT study
	Liu, Zhiyang 1,2,3; Liu, Shi 1; Er, Suleyman 3,4
通讯作者	Er, Suleyman(s.er@differ.nl)
	2019-06-21
发表期刊	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN	0360-3199
卷号	44 期号:31 页码:16803-16810
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.
关键词	DFT 2D materials B2S Li Molecular hydrogen storage
资助者	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
DOI	10.1016/j.ijhydene.2019.04.234
收录类别	SCI
语种	英语
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
WOS类目	Chemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS记录号	WOS:000472991100072
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：43[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/321006/134266
专题	中国科学院金属研究所
通讯作者	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,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.