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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 5. Atomic models of (A) crystalline c-CuNi (111) and (B) amorphous a-CuNi (i) surfaces colour-coded by CN; Distributions of CN for (C) Cu and (D) Ni atoms on c-CuNi (111); and (E) Cu and (F) Ni atoms on the a-CuNi (i) surface; grey and blue bars denote bulk and surface atoms, respectively; Computed Gibbs free energy diagrams for the electrochemical reduction of CO₂ to C₂H₅OH and C₂H₄ on (G) a-CuNi (i) and (H) c-CuNi (111) surfaces. (A-H) Reproduced from Ref.^[93], under the terms of the Creative Commons CC-BY 4.0 license. CN: Coordination number.