Electric field modulated dispersion and aggregation of Ti atoms on graphene for hydrogen storage

The hydrogen adsorption on Ti-coated graphene under an external electric field was investigated through the first-principle calculations. Strikingly, the external electric field not only stabilizes the dispersion of Ti atoms on graphene against aggregating, but also enhances the hydrogen storage capacity. Furthermore, our calculations revealed that the external electric field can effectively tune the hydrogen adsorption energy, providing an effective approach for the hydrogen adsorption and desorption for hydrogen storage applications.

► The dispersive Ti atoms on graphene are against aggregation with F > −0.006 au.
► The external electric field can effectively tune the hydrogen adsorption energies.
► The additional hydrogen molecules can be adsorbed with F > −0.01 au.