dft study of promote hydrogen adsorption by borophene nanostructure decorated with sc atom

The use of hydrogen as a clean alternativeto fossil fuels needs to overcome storageproblems. in this study, we investigatedthe h2 adsorption behavior on pristine andsc decorated β12-borophene, using dftcalculations. the results show thatborophene decorated with sc atom, canobliquely adsorb h2 on b-b bonds withadsorption energy of -0.410 ev, while thisvalue for h2 on pristine borophene is -0.164 ev. electrical conductivity and lackof magnetic properties are seen in dosdiagrams. therefore, structuralmodification of borophene with sc atomcan greatly increase h2 adsorption energy.