A DFT study on the molecular hydrogen (H2) storage on Sc-decorated B36 nanosheet

The hydrogen storage capacity of transition metal Sc atoms decorated porous boron nanosheet B36 isinvestigated by the density functional method. It is shown that the ScB36 could adsorb up to four H2molecules. The obtained adsorption energies per H2 molecule are found to be in the range of0.35-0.55 eV, imply to physisorption adsorption process. Therefore, the results suggest a quasimolecularadsorption for nH2@ScB36 complexes which introduce this nanostructure as a goodcandidate material for hydrogen storage media. This investigation may evoke one’s attention tothe design of novel hydrogen storage media based on boron nanomaterials such as B36.

Keywords:

H2 molecule , Storage , Adsorption , DFT calculations , Boron nanostructure