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 energyfor replacement in fossil fuels requires asuitable storage technology. following thesynthesis of borophene, its use for h2storage was suggested. in this study, weinvestigate the adsorption of ni atom on toβ12-borophene and its performance in h2storage using dft calculations. theresults of our calculations show thatconfiguration with ni atom and h2molecule in the center of hexagon site hasthe highest adsorption energy. the niatom binds to the surface of borophenewith an adsorption energy of -4.402 ev.also, adsorption energy of h2 molecule onto pristine borophene is about -0.164 ev,and decoration of β12-borophene with niatom can significantly improve it up to -0.619 ev, which is in line with the doetargets. also, β12-borophene structure afterni doping keeps conductivity and nonmagnetic properties.