Assessing photocatalytic power of g-C3N4 for solar fuel production: A first-principles study involving quasi-particle theory and dispersive forces

The Journal of Chemical Physics
J M Osorio-GuillénC Moyses Araujo

Abstract

First-principles quasi-particle theory has been employed to assess catalytic power of graphitic carbon nitride, g-C3N4, for solar fuel production. A comparative study between g-h-triazine and g-h-heptazine has been carried out taking also into account van der Waals dispersive forces. The band edge potentials have been calculated using a recently developed approach where quasi-particle effects are taken into account through the GW approximation. First, it was found that the description of ground state properties such as cohesive and surface formation energies requires the proper treatment of dispersive interaction. Furthermore, through the analysis of calculated band-edge potentials, it is shown that g-h-triazine has high reductive power reaching the potential to reduce CO2 to formic acid, coplanar g-h-heptazine displays the highest thermodynamics force toward H2O/O2 oxidation reaction, and corrugated g-h-heptazine exhibits a good capacity for both reactions. This rigorous theoretical study shows a route to further improve the catalytic performance of g-C3N4.

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Citations

Jan 26, 2017·Physical Chemistry Chemical Physics : PCCP·Penghui LiYing Zhou
Nov 29, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·W F Espinosa-GarcíaC Moyses Araujo
Jul 2, 2018·The Journal of Chemical Physics·Daniel RamirezJorge M Osorio-Guillén

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