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From: Computational advances in electrochemical CO₂ reduction: design of copper-based and atomically dispersed catalysts, interfacial dynamics, and machine learning

Computational advances in electrochemical CO<sub>2</sub> reduction: design of copper-based and atomically dispersed catalysts, interfacial dynamics, and machine learning

Figure 9. CO dimerisation on the most stable Cu₈ clusters at different potentials. (A) Distribution of all calculated CO dimerisation barriers on Cu₈(HCOO)₄(CO)₇ at -0.40 V, Cu₈(HCOO)₁(CO)₁₄ at -0.60 and -0.80 V, and Cu₈(CO)₁₅ at -1.00 V. Each line represents an individual CO dimerisation event; (B) Energy profiles of the lowest-barrier CO dimerisation pathways on the four clusters; (C) Transition-state structures correspond to the lowest-barrier CO dimerisation pathways. The bond distances between the two fragments at the transition states are indicated in Å. This figure reprodeced with permission from Ref.^[187], Copyright © 2026 American Chemical Society. RHE: Reversible hydrogen electrode.