Density functional theory-based modeling of the half-metallic g-C<sub>3</sub>N<sub>4</sub>/CoN<sub>4</sub> heterojunction for photocatalytic water splitting reaction
Dhilshada. V. N, Aiswarya Chandran, Sabyasachi Sen, Mausumi Chattopadhyaya
Abstract
Using DFT, we have investigated the structural, optical, electronic and magnetic properties of g-C 3 N 4 and CoN 4 composite to explore the effect of the heterojunction on the photocatalytic performance of g-C 3 N 4 .
Topics & Concepts
Density functional theoryHeterojunctionPhotocatalysisWater splittingMetalMaterials scienceChemistryPhysical chemistryComputational chemistryOptoelectronicsCatalysisMetallurgyBiochemistryAdvanced Photocatalysis TechniquesAmmonia Synthesis and Nitrogen ReductionCopper-based nanomaterials and applications