Modeling of hydrogen ion generation in the metall-graphene nanostructure containing organic complexes

Abstract

А computational method is introduced to model the hydrogen ion generation in the metal-graphene nanostructure based on copper (Cu) and reduced graphene oxide (rGO) containing organic complexes (Org) by using COMSOL Multiphysics software tool and calculation of the surface potential and current density distribution in their cross-section. This modeling relies on the water-splitting reactions on the surface of metal graphene nanostructures, yielding hydrogen ion generation, depending on their average diameter. As a result, the exponential increase of hydrogen ions electrochemically generated in these nanostructures upon enlargement of their average diameter from 1 to 100 nm. The rate of such increase of H+ generation is the highest in Organic-Cu-rGO and Cu and the lowest in Org-rGO nanostructures, which may be indicative of degradation of such a catalyst caused during the electrochemical redox reactions.