Assessing photocatalytic power of g-C3N4 for solar fuel production: A first-principles study involving quasi-particle theory and dispersive forces.
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.
Instituto de Física, Universidad de Antioquia UdeA, Calle 70 No 52-21, Medellín, Colombia.
J M
JM
Osorio-Guillén
Instituto de Física, Universidad de Antioquia UdeA, Calle 70 No 52-21, Medellín, Colombia.
W F
WF
Espinosa-García
Materials Theory Division, Department of Physics and Astronomy, Uppsala University, P.O. Box 516, S75120 Uppsala, Sweden.
C
C
Moyses Araujo