Synergetic catalysis of p–d hybridized single-atom catalysts: first-principles investigations
Meng Deng, Mengjiao Xia, Yueyang Wang, Xiaoyan Ren, Shunfang Li
Abstract
2D-TM 3 (C 6 O 6 ) 2 systems are predicted to be effective p–d hybridized catalysts for CO oxidization via the synergetic interplay of charge transfer among the hosting d-block TM active sites, the neighboring p-block C and O atoms in the substrate.
Topics & Concepts
CatalysisSubstrate (aquarium)Block (permutation group theory)Atom (system on chip)Charge (physics)ChemistryMaterials scienceNanotechnologyCrystallographyPhysicsComputer scienceCombinatoricsOrganic chemistryMathematicsBiologyEmbedded systemEcologyQuantum mechanicsCatalytic Processes in Materials ScienceCO2 Reduction Techniques and CatalystsElectrocatalysts for Energy Conversion