(110). Detailed electronic structure analyses reveal that the trifunctional activity originates from multisite cooperative catalysis. The d orbitals of the TM atoms dominate the activity of oxygen-related reactions (OER/ORR), where the d-band center, modulated by bandwidth effects, correlates well with the activity trends. In contrast, the HER activity is governed by TM-induced charge transfer and site-specific hydrogen binding characteristics. This work clarifies the electronic origin of multisite cooperative trifunctional electrocatalysis in TM-MXene SACs and provides a rational theoretical framework for the design of experimentally accessible multifunctional electrocatalysts.
Du et al. (2026) studied this question.