Electric Field Activated Hydrogen Dissociative Adsorption to Nitrogen-Doped Graphene

Abstract

Graphane, hydrogenated graphene, was very recently synthesized and predicted to have great potential applications. In this work, we propose a new promising approach for hydrogenation of graphene based on density functional theory (DFT) calculations through the application of a perpendicular electric field after substitutionally doping by nitrogen atoms. These DFT calculations show that the doping by nitrogen atoms into the graphene layer and applying an electrical field normal to the graphene surface induce dissociative adsorption of hydrogen. The dissociative adsorption energy barrier of an H 2 molecule on a pristine graphene layer changes from 2.7 to 2.5 eV on N-doped graphene, and to 0.88 eV on N-doped graphene under an electric field of 0.005 au. When increasing the electric field above 0.01 au, the reaction barrier disappears. Therefore, N doping and applying an electric field have catalytic effects on the hydrogenation of graphene, which can be used for hydrogen storage purposes and nanoelectronic applications.

Oxygen reduction reactions on pure and nitrogen-doped graphene: a first-principles modeling

“…Our present findings are also consistent with the previous work 37, 42 and does not exceed 0.1 eV. 44 The value of the energy barrier between 2 nd and 3 rd steps of reaction is corresponding with the activation of oxygen on graphene.…”

Modulation of Electronic Properties in Laterally and Commensurately Repeating Graphene and Boron Nitride Composite Nanostructures

“…64 Similarly, dissociative adsorption of hydrogen on nitrogen-doped graphene was studied under the electric field values ranging between 0 and 0.5 V/Å. 65 Neither of these theoretical studies report breaking of the carbon− carbon bonds in graphene under electric field values in the range of 1 V/Å. Furthermore, in another theoretical study investigating the tuning of electronic and magnetic properties of H-and F-doped graphene even higher electric field values up to approximately equal to 10 V/Å were used on graphene without any instability.…”

Chemical functionalization of graphene via aryne cycloaddition: a theoretical study

“…This method has been widely used to search for MEP and transition state of reaction on graphene surface [28,[39][40][41][42][43]. Here, physisorption of a C 6 H 4 on graphene sheet was chosen as reactant state, while the most stable configuration of C 6 H 4 on graphene (Fig.…”