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Assessing photocatalytic power of g-C3N4 for solar fuel production: A first-principles study involving quasi-particle theory and dispersive forces
Univ Antioquia UdeA, Inst Fis, Medellin, Colombia..
Univ Antioquia UdeA, Inst Fis, Medellin, Colombia.;Univ San Buenaventura Secc Medellin, Fac Ingn, Grp Invest Modelamiento & Simulac Computac, Medellin, Colombia..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2015 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 143, no 9, 094705Article in journal (Refereed) Published
Abstract [en]

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 OW 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/O-2 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. (C) 2015 AIP Publishing LLC.

Place, publisher, year, edition, pages
2015. Vol. 143, no 9, 094705
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-264056DOI: 10.1063/1.4929989ISI: 000360927000029OAI: oai:DiVA.org:uu-264056DiVA: diva2:858981
Swedish Research CouncilSwedish Energy Agency
Available from: 2015-10-05 Created: 2015-10-05 Last updated: 2015-10-05Bibliographically approved

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