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Single-atom catalysts (SACs) combine the best of two worlds by bridgingheterogeneous and homogeneous catalysis. The superior catalytic properties ofSACs, however, can hardly be exploited without a suitable substrate. Here, weexplore the possibility of using hybrid organic-inorganic perovskites assupporting materials for single transition-metal atoms. By means offirst-principles calculations, we predict that single Pt atoms can beincorporated into methylammonium lead iodide surfaces by replacing themethylammonium groups at the outermost layer. The iodide anions at the surfaceprovide potentially uniform anchoring sites for the Pt atoms and donateelectrons, generating negatively-charged Pt$_{1}^{\delta-}$ species that allowfor preferential O$_{2}$ adsorption in the presence of CO. Such Pt sites areable to catalyze CO oxidation and may also play a role in CO$_{2}$ reduction.The fundamental understanding generated here will shed light on potentialapplications of hybrid perovskites in the field of (photo)catalysis.

Hybrid Organic-Inorganic Perovskites as Promising Substrates for Pt Single-Atom Catalysts