Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion

Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion Jia, Haojun; Duan, Chenru; Kevlishvili, Ilia; Nandy, Aditya; Liu, Mingjie; Kulik, Heather J The absence of a synthetic catalyst that can selectively oxidize methane to methanol motivates extensive study of single-site catalysts that possess a high degree of tunability in their coordination environments and share similarities with natural enzymes that can catalyze this reaction. Single-atom catalysts (SACs