Fig. 5: DFT calculations.
From: Molecular tuning boosts asymmetric C-C coupling for CO conversion to acetate
a Free energy diagram showing the formation of *CHO and *OCCHO. Insets are the models of transitional states over Cu2O and Cu2O-pyS. b Free energy diagram of symmetric coupling and asymmetric coupling over Cu (111). c Free energy diagram of symmetric coupling and asymmetric coupling over Cu-pyS. d Ab initio molecular dynamics (AIMD) results of Cu2O-pyS. Insets show the side view image of Cu2O-pyS at 0 ps, 3 ps, 5 ps, 8 ps, and 10 ps.
