Effect of oxygen termination on the interaction of first row transition metals with M<sub>2</sub>C MXenes and the feasibility of single-atom catalysts
Masoomeh Keyhanian, Davood Farmanzadeh, Ángel Morales‐García, Francesc Illas
Abstract
A systematic density functional theory study to investigate the stability of single-atom catalysts (SACs) over a series of O-terminated MXenes with the stoichiometry of M 2 CO 2 .
Topics & Concepts
MXenesStoichiometryCatalysisTransition metalDensity functional theoryAtom (system on chip)Oxygen atomOxygenMaterials scienceChemistryChemical physicsComputational chemistryPhysical chemistryNanotechnologyMoleculeComputer scienceOrganic chemistryEmbedded systemMXene and MAX Phase MaterialsAdvanced Photocatalysis TechniquesNanomaterials for catalytic reactions