Abstract
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/Å and 0.75 V/Å) 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/Å 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.
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