Modification of the structural and electronic properties of Ni decorated borophene for hydrogen adsorption: A DFT study

The use of the hydrogen as an ideal energy for replacement in fossil fuels requires a suitable storage technology. Following the synthesis of borophene, its use for H2 storage was suggested. In this study, we investigate the adsorption of Ni atom on to β12-borophene and its performance in H2 storage using DFT calculations. The results of our calculations show that configuration with Ni atom and H2 molecule in the center of hexagon site has the highest adsorption energy. The Ni atom binds to the surface of borophene with an adsorption energy of -4.402 eV. Also, adsorption energy of H2 molecule on to pristine borophene is about -0.164 eV, and decoration of β12-borophene with Ni atom can significantly improve it up to - 0.619 eV, which is in line with the DOE targets. Also, β12-borophene structure after Ni doping keeps conductivity and nonmagnetic properties.