Computational screening of single-atom catalysts for direct electrochemical NH3 synthesis from NO on defective boron phosphide monolayer
Shize Liu, Guanru Xing, Jing‐yao Liu
Topics & Concepts
CatalysisPhosphideMonolayerBoronTransition metalDensity functional theoryMaterials scienceElectrochemistryAmmoniaAtom (system on chip)Combinatorial chemistryNanotechnologyChemistryInorganic chemistryComputer sciencePhysical chemistryComputational chemistryOrganic chemistryElectrodeEmbedded systemAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis TechniquesCatalytic Processes in Materials Science