Hydrogen storage on alkali metal functionalized GaAlS2 monolayer

The hydrogen storage capacity of the GaAlS2 monolayer has been examined in this research work based on first principles investigation. The GaAlS2 monolayer is an indirect semiconductor in nature. The nH2 (n = 1, 2, 3, and 4) hydrogen molecules have been adsorbed on the GaAlS2 monolayer. The hydrogen...

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Published inHyperfine interactions Vol. 245; no. 1
Main Authors Mehta Disha, Naik Yashasvi, Modi Nidhi, Parmar, P R, Thakor, P B
Format Journal Article
LanguageEnglish
Published Dordrecht Springer Nature B.V 15.07.2024
Subjects
Alkali metals
Desorption
First principles
Hydrogen storage
Lithium
Monolayers
Storage capacity
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Summary:The hydrogen storage capacity of the GaAlS2 monolayer has been examined in this research work based on first principles investigation. The GaAlS2 monolayer is an indirect semiconductor in nature. The nH2 (n = 1, 2, 3, and 4) hydrogen molecules have been adsorbed on the GaAlS2 monolayer. The hydrogen storage capacity is enhanced for the alkali metal (Li, Na, and K) functionalized GaAlS2 monolayer. For functionalized GaAlS2 monolayer, the charge transfers from alkali metal to GaAlS2 monolayer. The desorption temperature of nH2 hydrogen molecules adsorb on Li@GaAlS2, Na@GaAlS2, and K@GaAlS2 monolayers lies between 99 K and 189 K. The appropriate adsorption energies and desorption temperatures of Li@GaAlS2, Na@GaAlS2, and K@GaAlS2 monolayers with nH2 adsorbed hydrogen molecules confirm its potential application for hydrogen storage. Li@GaAlS2 monolayer possess highest gravimetric capacity of 4.58 wt% among all. The storage capacity increases as the number of adsorbed hydrogen molecules increases.
ISSN:0304-3843
1572-9540
DOI:10.1007/s10751-024-01995-x