| Hydrogen storage properties of Li-decorated B2S monolayers: A DFT study | |
| Liu, Zhiyang1,2,3; Liu, Shi1; Er, Suleyman3,4 | |
| Corresponding Author | Er, Suleyman(s.er@differ.nl) |
| 2019-06-21 | |
| Source Publication | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
 |
| ISSN | 0360-3199 |
| Volume | 44Issue:31Pages:16803-16810 |
| Abstract | 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. |
| Keyword | DFT 2D materials B2S Li Molecular hydrogen storage |
| Funding Organization | 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 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 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 Research Area | Chemistry ; Electrochemistry ; Energy & Fuels |
| WOS Subject | Chemistry, Physical ; Electrochemistry ; Energy & Fuels |
| WOS ID | WOS:000472991100072 |
| Publisher | PERGAMON-ELSEVIER SCIENCE LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/134266 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Er, Suleyman |
| Affiliation | 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 |
| 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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