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 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. © The Author(s), under exclusive licence to Springer Nature Switzerland AG 2024.