Phthalo-carbonitride nanosheets as excellent N<sub>2</sub> reduction reaction electrocatalysts: a first-principles study
Wei Xu, Xuxin Kang, Xiangmei Duan
Abstract
Based on density functional theory computation, a series of transition metal atoms anchored on phthalo-carbonitride (pc-C 3 N 2 ) nanosheets have been investigated for the nitrogen reduction reaction (NRR).
Topics & Concepts
CatalysisLimitingDensity functional theoryRedoxNitrogenTransition metalMaterials scienceHydrogenCarbon fibersReduction (mathematics)Oxygen reduction reactionReaction conditionsMetalChemical engineeringNanotechnologyPhysical chemistryChemistryInorganic chemistryComputational chemistryElectrochemistryMetallurgyElectrodeOrganic chemistryMathematicsComposite materialMechanical engineeringEngineeringGeometryComposite numberAmmonia Synthesis and Nitrogen ReductionHydrogen Storage and MaterialsAdvanced Photocatalysis Techniques