Activities of ScNxC4-x Doped Graphene towards Hydrogen Evolution Reaction in Acidic and Alkaline Media
The development of efficient hydrogen evolution reaction electrocatalysts is of great significance for hydrogen energy,as well as for alleviating energy crises and environmental issues.According to the theoretical calculations,the catalytic performance of ScNxC4-x-doped graphene in the hydrogen evolution reaction(HER)has been evaluated under both acidic and alkaline conditions.The results indicate that ScN3C1 and ScN4,with ΔGH* values near zero,are promising electrocatalysts for the HER in acidic media.ScN1C3,ScN2C2-b,ScN2C2-c,and ScN4 exhibit positive ΔGdiss values,impeding spontaneous water decomposition at ambient temperatures and limiting their HER activity in alkaline media.ScC4 and ScN2C2-a also face HER challenges in alkaline conditions due to strong hydrogen adsorption.However,ScN3C1 stands out with balanced hydrogen and hydroxyl adsorption and a low kinetic barrier for water dissociation,making it a potential excellent electrocatalyst for alkaline HER.
hydrogen evolution reactionelectrocatalystsScNxC4-x doped graphenedensity functional theory
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