Abstract
The dispersion corrected density functional theory has been employed in this work to explore the binding and splitting of H2 molecule on pure and N doped silicon carbide monolayer (SiC-ML) and spillover of H atoms. Small charge transfer from the donor level of N-doped SiC-ML surface to the σ∗ orbital helps to anchor the hydrogen molecule. The N-doped SiC-ML surface showed excellent catalytic behavior through lowering the HeH bond breaking energy to 0.87 eV, and thus helping in the facile spillover process. It is shown that the migration of H atoms on the surface to form a partially hydrogenated SiC-ML surface requires very high activation barrier. Here we have explained the need and role of borane (BH3 ) molecule as secondary catalysts for lowering of the migration energy barrier via bond exchange mechanism to facilitate easy and fast migration of H atoms. The nature of interaction of BH3 molecules with the various surfaces has been studied in detail. This work ensures the possibility of the spillover mechanism, and takes us a step ahead towards the implementation of the light-weight material as Hydrogen storage medium.