Jason J, Ian; Pal, Yash; Lee, Hoonkyung; Kaewmaraya, Thanayut; Aguey-Zinsou, K -F; Hussain, Tanveer; Panigrahi, Puspamitra

Author(s)

Jason J, Ian

Pal, Yash

Lee, Hoonkyung

Kaewmaraya, Thanayut

Aguey-Zinsou, K -F

Hussain, Tanveer

Panigrahi, Puspamitra

Publication Date

2024-11-26

Abstract

Using first-principles calculations, we explore the potentials of boron hydride (BH) for hydrogen (H2) storage. Lithium (Li) and potassium (K) dopants enhance the H2 storage capabilities of BH. The binding energies of Li, and K are found as − 2.65 and − 1.69 eV, respectively, indicating a strong binding. Ab initio molecular dynamic (AIMD) simulations at 400 K provide insights into the thermal stability of Li-, and K-doped BH. Notably, H2 molecule adsorptions on metal-decorated BH result in substantial binding energies of − 0.45 and − 0.29 eV/H2 for Li, and K, respectively. Under layered adsorption, the BH–4Li (BH–4K) accommodates up to 38H2 (34H2) molecules, boasting an impressive gravimetric density of 26.46 (16.57) wt.%. Even a single layer of H2 over BH–4Li, and BH–4K corresponds to 11.70 wt% and 7.56 wt%, respectively. Adsorption mechanism of H2 could be tuned under the influence of stress and strain. Additionally, thermodynamic analysis based on Langmuir model is employed to elucidate the H2 storage capabilities under practical conditions of temperature and pressure.

Citation

International Journal of Hydrogen Energy, v.92, p. 1389-1400

ISSN

1879-3487

0360-3199

Link

https://hdl.handle.net/1959.11/63773

Publisher

Elsevier Ltd

Title

Enhanced hydrogen storage properties of light metals dispersed boron hydride monolayer

Type of document

Journal Article

Entity Type

Publication

Author(s)	Jason J, Ian Pal, Yash Lee, Hoonkyung Kaewmaraya, Thanayut Aguey-Zinsou, K -F Hussain, Tanveer Panigrahi, Puspamitra
Publication Date	2024-11-26
Abstract	<p>Using first-principles calculations, we explore the potentials of boron hydride (BH) for hydrogen (H<sub>2</sub>) storage. Lithium (Li) and potassium (K) dopants enhance the H<sub>2</sub> storage capabilities of BH. The binding energies of Li, and K are found as − 2.65 and − 1.69 eV, respectively, indicating a strong binding. Ab initio molecular dynamic (AIMD) simulations at 400 K provide insights into the thermal stability of Li-, and K-doped BH. Notably, H<sub>2</sub> molecule adsorptions on metal-decorated BH result in substantial binding energies of − 0.45 and − 0.29 eV/H<sub>2</sub> for Li, and K, respectively. Under layered adsorption, the BH–4Li (BH–4K) accommodates up to 38H<sub>2</sub> (34H<sub>2</sub>) molecules, boasting an impressive gravimetric density of 26.46 (16.57) wt.%. Even a single layer of H<sub>2</sub> over BH–4Li, and BH–4K corresponds to 11.70 wt% and 7.56 wt%, respectively. Adsorption mechanism of H<sub>2</sub> could be tuned under the influence of stress and strain. Additionally, thermodynamic analysis based on Langmuir model is employed to elucidate the H<sub>2</sub> storage capabilities under practical conditions of temperature and pressure.<p>
Citation	International Journal of Hydrogen Energy, v.92, p. 1389-1400
ISSN	1879-3487 0360-3199
Link	https://hdl.handle.net/1959.11/63773
Publisher	Elsevier Ltd
Title	Enhanced hydrogen storage properties of light metals dispersed boron hydride monolayer
Type of document	Journal Article
Entity Type	Publication

Enhanced hydrogen storage properties of light metals dispersed boron hydride monolayer

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