Metal Doping Activation of Anion-Mediated Electron Transfer in Catalytic Reactions.

Heteroatom-doping has emerged as a transformative approach to producing high-performance catalysts, yet the current trial-and-error approach to optimize these materials remains ineffective. To enable the rational design of more efficient catalysts, models grounded in a deeper understanding of catalytic mechanisms are essential. Existing models, such as -band center theory, fall short in explaining the role of dopants, particularly when these dopants do not directly interact with reactants.