Revealing the oxygen reduction reaction activity origin of single atoms supported on g-C<sub>3</sub>N<sub>4</sub> monolayers: a first-principles study
Huan Niu, Xiting Wang, Chen Shao, Yuanshuang Liu, Zhaofu Zhang, Yuzheng Guo
Abstract
Pd/g-C<sub>3</sub>N<sub>4</sub> stands out for the ORR, and multiple-level descriptors involving basic characteristics, electronic structures, charge transfer and energy are established.
Topics & Concepts
Oxygen reduction reactionMonolayerTransfer (computing)Charge (physics)ChemistryOxygenOxygen atomReduction (mathematics)CrystallographyMaterials scienceNanotechnologyPhysical chemistryPhysicsComputer scienceMathematicsMoleculeElectrochemistryGeometryElectrodeParallel computingQuantum mechanicsOrganic chemistryElectrocatalysts for Energy ConversionAdvanced Photocatalysis TechniquesMachine Learning in Materials Science