标题：Hybrid Organic-Inorganic Perovskites as Promising Substrates for Pt Single-Atom Catalysts
作者：Fu, Qiang; Draxl, Claudia
作者机构：[Fu, Qiang; Draxl, Claudia] Humboldt Univ, Inst Phys, D-12489 Berlin, Germany.; [Fu, Qiang; Draxl, Claudia] Humboldt Univ, IRIS Adlershof, D-12489 B 更多
通讯作者：Fu, Q;Fu, Q;Fu, Q
通讯作者地址：[Fu, Q]Humboldt Univ, Inst Phys, D-12489 Berlin, Germany;[Fu, Q]Humboldt Univ, IRIS Adlershof, D-12489 Berlin, Germany;[Fu, Q]Shandong Univ, Sch Chem 更多
来源：PHYSICAL REVIEW LETTERS
摘要：Single-atom catalysts (SACs) combine the best of two worlds by bridging heterogeneous and homogeneous catalysis. The superior catalytic properties of SACs, however, can hardly be exploited without a suitable substrate. Here, we explore the possibility of using hybrid organic-inorganic perovskites as supporting materials for single transition-metal atoms. By means of first-principles calculations, we predict that single Pt atoms can be incorporated into methylammonium lead iodide surfaces by replacing the methylammonium groups at the outermost layer. The iodide anions at the surface provide potentially uniform anchoring sites for the Pt atoms and donate electrons, generating negatively charged Pt-1(delta-) species that allow for preferential O-2 adsorption in the presence of CO. Such Pt sites are able to catalyze CO oxidation and may also play a role in CO2 reduction. The fundamental understanding generated here will shed light on potential applications of hybrid perovskites in the field of (photo)catalysis.