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Detailed electronic structure analysis reveals multisite cooperative catalysis mechanisms in TM-MXene, suggesting new design strategies for electrocatalysts.
(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.
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Du et al. (2026) studied this question.
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