A DFT study on the promising hydrogen storage performance of a light metal atom-decorated ZnO monolayer

Hydrogen storage in Li decorated and defective pentaoctite phosphorene: A density functional theory study

“…A wide variety of monoelemental 2D materials have been thoroughly scrutinized for their application in molecular hydrogen storage, for example, carbon allotropes [3,[8][9][10][11][12], allotropes of phosphorous [13][14][15][16][17][18], allotropes of boron [19][20][21][22][23], silicene and germanene [2,24,25] etc. Apart from monoelemental 2D materials, different dielemental 2D materials have been considered for hydrogen storage, for example, Boron Nitride [26][27][28], Boron sulfide [29], Zinc oxide [30], magnesium hydride [31], Beryllium polynitrides [32], Boron/Carbon nitride [5,33] etc. Generally, pristine materials exercise poor interaction with the H2 molecules resulting in weak binding energy that is unsuitable for reversible hydrogen storage [4,33].…”