Design of multi-site single-atom alloy catalysts for tandem CH4 conversion

Abstract

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