Work function regulation of surface-engineered Ti<sub>2</sub>CT<sub>2</sub>MXenes for efficient electrochemical nitrogen reduction reaction
Yaqin Zhang, Ninggui Ma, Tairan Wang, Jun Fan
Abstract
is observed due to the hybridization of frontier orbitals. The symmetry matching rule of the frontier orbitals of π* 2p and the σ 2p orbitals of N with Ti d orbitals further illustrates the "acceptance-donation" interaction. These theoretical insights highlight the underlying mechanism of the synergetic effect of surficial vacancy and exposed transition metal atoms, and provide an alternative view of designing efficient NRR electrocatalysts.
Topics & Concepts
MXenesAtomic orbitalVacancy defectMaterials scienceTransition metalChemical physicsElectron transferDensity functional theoryCatalysisNanotechnologyComputational chemistryChemistryPhysical chemistryElectronCrystallographyPhysicsBiochemistryQuantum mechanicsMXene and MAX Phase MaterialsAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis Techniques