Author(s) |
Liu, Zhiyang
Hussain, Tanveer
Karton, Amir
Er, Süleyman
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Publication Date |
2021-08-01
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Abstract |
<p>Using hydrogen as an energy carrier requires new technological solutions for its onboard storage. The exploration of two-dimensional (2D) materials for hydrogen storage technologies has been motivated by their open structures, which facilitates fast hydrogen kinetics. Herein, the hydrogen storage properties of lightweight metal functionalized <i>r</i><sub>57</sub> haeckelite sheets are studied using density functional theory (DFT) calculations. H<sub>2</sub> molecules are adsorbed on pristine <i>r</i><sub>57</sub> via physisorption. The hydrogen storage capacity of <i>r</i><sub>57</sub> is improved by decorating it with alkali and alkaline-earth metals. In addition, the in-plane substitution of <i>r</i><sub>57</sub> carbons with boron atoms (B@r<sub>57</sub>) both prevents the clustering of metals on the surface of 2D material and increases the hydrogen storage capacity by improving the adsorption thermodynamics of hydrogen molecules. Among the studied compounds, B@<i>r</i><sub>57</sub>-Li<sub>4</sub>, with its 10.0 wt% H<sub>2</sub> content and 0.16 eV/H<sub>2</sub> hydrogen binding energy, is a promising candidate for hydrogen storage applications. A further investigation, as based on the calculated electron localization functions, atomic charges, and electronic density of states, confirm the electrostatic nature of interactions between the H<sub>2</sub> molecules and the protruding metal atoms on 2D haeckelite sheets. All in all, this work contributes to a better understanding of pure carbon and B-doped haeckelites for hydrogen storage.</p>
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Citation |
Applied Surface Science, v.556, p. 1-8
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ISSN |
1873-5584
0169-4332
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Link | |
Publisher |
Elsevier BV
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Rights |
Attribution 4.0 International
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Title |
Empowering hydrogen storage properties of haeckelite monolayers via metal atom functionalization
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Type of document |
Journal Article
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Entity Type |
Publication
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Name | Size | format | Description | Link |
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openpublished/EmpoweringHussain2021JournalArticle.pdf | 4399.417 KB | application/pdf | Published version | View document |