Effect of terminations on the hydrogen evolution reaction mechanism on Ti<sub>3</sub>C<sub>2</sub> MXene
Ling Meng, Li‐Kai Yan, Francesc Viñes, Francesc Illas
Abstract
Surface composition on Ti 3 C 2 MXene (0001) surface and its effect on hydrogen evolution reaction are analyzed based on systematic density functional calculations.
Topics & Concepts
HydrogenDensity functional theoryMaterials scienceReaction mechanismMechanism (biology)Surface (topology)Chemical physicsPhysical chemistryComputational chemistryChemistryCatalysisPhysicsGeometryQuantum mechanicsOrganic chemistryBiochemistryMathematicsMXene and MAX Phase MaterialsAdvanced Photocatalysis Techniques2D Materials and Applications