Surface termination dependent carbon dioxide reduction reaction on Ti<sub>3</sub>C<sub>2</sub> MXene
Ling Meng, Li‐Kai Yan, Francesc Viñes, Francesc Illas
Abstract
Ti 3 C 2 T x MXene with surface terminations mixing –O with –OH and/or –F groups are optimal for CO 2 reduction according to density functional calculations on Pourbaix diagrams coherent surface models, highlighting the role of –OH groups as H sources.
Topics & Concepts
Pourbaix diagramReduction (mathematics)Surface (topology)Carbon dioxideMixing (physics)Density functional theoryCarbon fibersMaterials sciencePhysical chemistryChemistryComputational chemistryMathematicsPhysicsGeometryElectrochemistryComposite materialQuantum mechanicsOrganic chemistryComposite numberElectrodeMXene and MAX Phase MaterialsAdvanced Photocatalysis Techniques2D Materials and Applications