Design of Multi-Site Single-Atom Alloy Catalysts for Tandem CH4 Conversion

Abstract

Tandem CH4 conversion is promissing that requires synergistic multi-site catalysis. Here, we propose a general theoretical framework for designing multi-site single-atom alloy catalysts combined first principle calculations with data mining methodology. We identify Pd-Rh/Au catalysts for cooperative H₂O₂ generation and C-H activation, enabling effective tandem CH4 oxidation.