Theoretical exploration of the nitrogen fixation mechanism of two-dimensional dual-metal TM<sub>1</sub>TM<sub>2</sub>@C<sub>9</sub>N<sub>4</sub> electrocatalysts
Jinxin Sun, Peng Xia, Yuxing Lin, Yunfan Zhang, Anjie Chen, Li Shi, Yongjun Liu, Xianghong Niu, Ai‐Lei He, Xiuyun Zhang
Abstract
Four TM 1 TM 2 @C 9 N 4 candidates (TM 1 TM 2 = NiRu, FeNi, TiNi, and NiZr) with end-on N 2 adsorption configuration, and two candidates (TM 1 TM 2 = TiNi and TiFe) with side-on adsorption configuration, were screened out as high efficiency NRR catalysts.
Topics & Concepts
CatalysisSelectivityAdsorptionElectrochemistryLimitingRedoxTransition metalMetalChemistryMoleculeMaterials scienceInorganic chemistryPhysical chemistryElectrodeOrganic chemistryMechanical engineeringEngineeringAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis TechniquesNanomaterials for catalytic reactions