Surfaces and Interfaces, volume 45, pages 103927
Li decorated graphene like MgN4 monolayer for hydrogen storage: A first-principles approach
Publication type: Journal Article
Publication date: 2024-02-01
Journal:
Surfaces and Interfaces
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 6.2
ISSN: 24680230
Surfaces, Coatings and Films
General Chemistry
General Physics and Astronomy
Condensed Matter Physics
Surfaces and Interfaces
Abstract
The rapid advancement of hydrogen storage materials possessing high storage capacity, long life-cycle, reversibility, and rapid kinetics is a trending issue. Metal decoration of a two-dimensional material is a successful method of enhancing hydrogen storage capacity. Li-decorated 2D MgN4 has been inspected as a hydrogen storage material for practical applications employing density functional theory simulations. Our findings indicate that the substrate (LiMgN4) may adsorb up to 6 molecules of H2 with a gravimetric storage capacity of 1.83 wt.%, making it a viable choice for storage medium. With an average adsorption energy of 0.21 eV per H2, hydrogen is effectively sensed by Li-augmented MgN4 monolayer. Additionally, two-sided Li-decoration is discussed with 12 H2 adsorbed on each side with a storage capacity of 6.86 wt.% with an average adsorption energy of 0.15 eV/H2. High desorption temperature confirms the effective desorption of H2 from the substrate. The Li-decorated porous MgN4 responds effectively in the adsorbate (H2) environment. The predicted adsorption energy, recovery time and desorption temperature demonstrate that LiMgN4 is an exceptional choice for energy storage devices.
Top-30
Citations by journals
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1
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Journal of Physical Chemistry C
1 publication, 33.33%
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Russian Chemical Reviews
1 publication, 33.33%
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International Journal of Hydrogen Energy
1 publication, 33.33%
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1
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Citations by publishers
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1
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American Chemical Society (ACS)
1 publication, 33.33%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 33.33%
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Elsevier
1 publication, 33.33%
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1
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- We do not take into account publications without a DOI.
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- Statistics recalculated weekly.
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Jalil A. et al. Li decorated graphene like MgN4 monolayer for hydrogen storage: A first-principles approach // Surfaces and Interfaces. 2024. Vol. 45. p. 103927.
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Jalil A., Zhao T., Kanwal A., Hussain S. Li decorated graphene like MgN4 monolayer for hydrogen storage: A first-principles approach // Surfaces and Interfaces. 2024. Vol. 45. p. 103927.
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TY - JOUR
DO - 10.1016/j.surfin.2024.103927
UR - https://doi.org/10.1016/j.surfin.2024.103927
TI - Li decorated graphene like MgN4 monolayer for hydrogen storage: A first-principles approach
T2 - Surfaces and Interfaces
AU - Jalil, Abdul
AU - Zhao, Tingkai
AU - Kanwal, Arooba
AU - Hussain, Shakaib
PY - 2024
DA - 2024/02/01 00:00:00
PB - Elsevier
SP - 103927
VL - 45
SN - 2468-0230
ER -
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@article{2024_Jalil,
author = {Abdul Jalil and Tingkai Zhao and Arooba Kanwal and Shakaib Hussain},
title = {Li decorated graphene like MgN4 monolayer for hydrogen storage: A first-principles approach},
journal = {Surfaces and Interfaces},
year = {2024},
volume = {45},
publisher = {Elsevier},
month = {feb},
url = {https://doi.org/10.1016/j.surfin.2024.103927},
pages = {103927},
doi = {10.1016/j.surfin.2024.103927}
}