Juyeon Lee

Mechanistic Origin of the 2e– CO2 Reduction Selectivity of Single-Atom Catalysts via Kinetic Bifurcation of *COOH

Electrochemical two-electron CO2 reduction (2e– CO2RR) to carbon monoxide (CO) and formic acid (HCOOH) on single-atom catalysts (SACs) has long been rationalized by independent reaction pathways initiated from distinct CO2 adsorption modes. Here, employing constant-potential ab initio molecular dynamics (AIMD) simula...