Author(s) |
Jason, J Ian
Pal, Yash
Anees, P
Lee, Hoonkyung
Kaewmaraya, Thanayut
Hussain, Tanveer
Panigrahi, Puspamitra
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Publication Date |
2024-01-02
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Abstract |
<p>Experimental synthesis of two-dimensional boron hydride monolayer (BH-ML) (<i>J. Am. Chem. Soc. 2017, 139, 13,761</i>) has motivated us to explore its application in clean energy storage. We have performed first-principles calculations based on spin-polarized density functional theory (DFT) to investigate the ground-state geometries, electronic structures, metal doping mechanism and hydrogen (H<sub>2</sub>) storage propensities of BH-ML. Pristine BH-ML barely binds H<sub>2</sub>, however the introduction of selected light metal dopants, such as Na, Ca, and Sc, improved the H<sub>2</sub> adsorption mechanism tremendously. Binding energies of dopants under maximum doping concentration are found as −1.51, −2.49, and −4.54 eV for Na, Ca, and Sc, respectively, which are strong enough to ensure their uniform distribution over BH-ML without clustering. Each dopant donated bulk of its charge to BH-ML and transforms into cation and anchored multiple H2 molecules through electrostatic and van der Waals interactions. We have found that a maximum of 24H<sub>2</sub> molecules could be adsorbed on BH-ML decorated with four metal dopants of Na, Ca, and Sc. Average adsorption energies of H<sub>2</sub> are found within desirable range. Our results show that Na, Ca, and Sc decorated BH-ML could reach to exceptionally high H2 storage capacities of 14.84, 12.28, and 11.70%, respectively, which easily surpass the US Department of Energy (DOE) target of 5.50 wt% by 2025. We have further applied thermodynamic analysis to explain the H2 storage proficiencies at practical conditions of temperatures and pressures. Our report confirms that BH-ML decorated with light metal dopants are ideal option for high-capacity H<sub>2</sub> storage applications.</p>
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Citation |
International Journal of Hydrogen Energy, v.50, p. 455-463
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ISSN |
1879-3487
0360-3199
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Link | |
Publisher |
Elsevier Ltd
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Title |
Defects induced metallized boron hydride monolayers as high-performance hydrogen storage architecture
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Type of document |
Journal Article
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Entity Type |
Publication
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