Theoretical study of CO2 electroreduction to C3+ liquid chemicals

As reported recently in Cell Reports Physical Science, Che and colleagues performed density functional theory (DFT) calculations on Pd-Au interfaces and identified ∗CH2 as a crucial intermediate in CO2 electroreduction to C3+ chemicals and highlighted C1–CH2 coupling as a potential rate-limiting step, providing insights for optimizing bimetallic catalysts.