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

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.