2021, Vol.50, No.9


The proton permeation ability of graphene has been highlighted for use as proton exchange membranes in electrochemical devices. However, the tunability of proton permeation is still limited. We have developed molecular models for the theoretical study of the proton permeation ability of modified single-layer graphene structures. Energy calculations were employed for the evaluation of the barrier height and permeation rate. The proton permeation is tunable by the presence of covalently bonded molecules, which is useful for the design of tunable interfaces for proton permeation.