Hydrogen adsorption and storage of pristine and metal decorated hexagonal GaN monolayer: a first-principles study

Abstract

Using the first-principles calculations based on density functional theory (DFT-D2 method), we systematically study the structural, energetic and electronic properties of hydrogen atom adsorbed on pristine and metal atom (Li, Na, K, Ni, Pd and Pt) decorated GaN monolayer (GaN-ML). The results show that the metal decorated GaN-ML substrates shows a significant enhancement of adsorption the hydrogen atom than the pristine GaN-ML. Therefore, the use of metal-decorated gallium nitride for hydrogen storage improve the hydrogen storage effic