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Abstract Graphitic carbon nitride has been wildly studied as a kind of promising photocatalysts for hydrogen evolution. However, it has a low intrinsic activity. Herein, we designed new periodic structures… Click to show full abstract
Abstract Graphitic carbon nitride has been wildly studied as a kind of promising photocatalysts for hydrogen evolution. However, it has a low intrinsic activity. Herein, we designed new periodic structures “cut g-C3N4”, and adding the new substituent groups. We employed density functional theory to calculate the charge distribution and catalytic properties of hydrogen evolution on the structures. We got a theoretical view that introducing conjugate substituents can enhance the catalytic performance for hydrogen evolution. Furthermore, it provided a theoretical guidance for the reasonable design of two dimensional non-metallic photocatalysts, with lower activation barrier of the catalytic reaction.
Journal Title: Chemical Physics Letters
Year Published: 2017
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