Influence of Electric Field in the Adsorption of Atomic Hydrogen on Graphene

The influence of external electric field (EF) in the adsorption of atomic hydrogen on graphene (H/G) was studied by means of electronic structure calculations based on spin-polarized density functional theory with generalized gradient approximation (GGA). The changes in atomic hydrogen physisorption-chemisorption on graphene owed to EF (which ranged between -1.25 V/angstrom and 0.75V/angstrom) were determined. Analysis of the electronic charge density for an H/G system explained the EF influences on the adsorption properties (analyzing changes in electronic charge density for H/G system). A decrease of more than 100% in the chemisorption barrier for an EF of -1.25 V/angstrom was found. The changes in the electronic charge density confirm the possibility of manipulating the physical-chemical adsorption of hydrogen on graphene by applying electric fields.