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Hydrogen storage properties of Li-decorated B2S monolayers: A DFT study
Liu, Zhiyang1,2,3; Liu, Shi1; Er, Suleyman3,4
Corresponding AuthorEr, Suleyman(s.er@differ.nl)
2019-06-21
Source PublicationINTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN0360-3199
Volume44Issue:31Pages:16803-16810
AbstractHydrogen 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.
KeywordDFT 2D materials B2S Li Molecular hydrogen storage
Funding OrganizationDutch 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
DOI10.1016/j.ijhydene.2019.04.234
Indexed BySCI
Language英语
Funding ProjectDutch 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 Research AreaChemistry ; Electrochemistry ; Energy & Fuels
WOS SubjectChemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS IDWOS:000472991100072
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Cited Times:24[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/134266
Collection中国科学院金属研究所
Corresponding AuthorEr, 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,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.
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