International Journal of Hydrogen Energy, volume 45, issue 38, pages 19465-19478
First-principles study of superior hydrogen storage performance of Li-decorated Be2N6 monolayer
Publication type: Journal Article
Publication date: 2020-07-01
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 7.2
ISSN: 03603199
Condensed Matter Physics
Energy Engineering and Power Technology
Fuel Technology
Renewable Energy, Sustainability and the Environment
Abstract
The potential application of pristine Be 2 N 6 monolayer and Li-decorated Be 2 N 6 monolayer for hydrogen storage is researched by using periodic DFT calculations. Based on the obtained results, the Be 2 N 6 monolayer gets adsorb up to seven H 2 molecules with an average binding energy of 0.099 eV/H 2 which is close to the threshold energy of 0.1 eV required for practical applications. Decoration of the Be 2 N 6 monolayer with lithium atom significantly improves the hydrogen storage ability of the desired monolayer compared to that of the pristine Be 2 N 6 monolayer. This can be attributed to the polarization of H 2 molecules induced by the charge transfer from Li atoms to the Be 2 N 6 monolayer. Decoration of Be 2 N 6 monolayer with two lithium atoms gives a promising medium that can hold up to eight H 2 molecules with average adsorption energy of 0.198 eV/H 2 and hydrogen uptake capacities of 12.12 wt%. The obtained hydrogen uptake capacity of 2Li/Be 2 N 6 monolayer is much higher than the target set by the U.S. Department of Energy (5.5 wt% by 2020). Based on the van't Hoff equation, it is inferred that hydrogen desorption can occur at T D = 254 K for 2Li/Be 2 N 6 (8H 2 ) system which is close to ambient conditions. This is a remarkable result indicating important practical applications of 2Li/Be 2 N 6 medium for hydrogen storage purposes. • H 2 adsorption on the pristine and Li-decorated Be 2 N 6 monolayer is investigated. • Adsorption energies are greater than the threshold energy of 0.1 eV. • The hydrogen uptake capacity of 2Li/Be 2 N 6 is 12.12 wt%. • The results of the present study are high as the goals specified by the USDOE.
Top-30
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- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Rahimi R., Solimannejad M. First-principles study of superior hydrogen storage performance of Li-decorated Be2N6 monolayer // International Journal of Hydrogen Energy. 2020. Vol. 45. No. 38. pp. 19465-19478.
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Rahimi R., Solimannejad M. First-principles study of superior hydrogen storage performance of Li-decorated Be2N6 monolayer // International Journal of Hydrogen Energy. 2020. Vol. 45. No. 38. pp. 19465-19478.
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TY - JOUR
DO - 10.1016/j.ijhydene.2020.05.047
UR - https://doi.org/10.1016/j.ijhydene.2020.05.047
TI - First-principles study of superior hydrogen storage performance of Li-decorated Be2N6 monolayer
T2 - International Journal of Hydrogen Energy
AU - Rahimi, Rezvan
AU - Solimannejad, Mohammad
PY - 2020
DA - 2020/07/01 00:00:00
PB - Elsevier
SP - 19465-19478
IS - 38
VL - 45
SN - 0360-3199
ER -
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@article{2020_Rahimi,
author = {Rezvan Rahimi and Mohammad Solimannejad},
title = {First-principles study of superior hydrogen storage performance of Li-decorated Be2N6 monolayer},
journal = {International Journal of Hydrogen Energy},
year = {2020},
volume = {45},
publisher = {Elsevier},
month = {jul},
url = {https://doi.org/10.1016/j.ijhydene.2020.05.047},
number = {38},
pages = {19465--19478},
doi = {10.1016/j.ijhydene.2020.05.047}
}
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Rahimi, Rezvan, and Mohammad Solimannejad. “First-principles study of superior hydrogen storage performance of Li-decorated Be2N6 monolayer.” International Journal of Hydrogen Energy, vol. 45, no. 38, Jul. 2020, pp. 19465-19478. https://doi.org/10.1016/j.ijhydene.2020.05.047.