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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 10. Local interactions between *CO₂ at the Cu(100) surface and the surrounding environment: (A) Schematic of the bidentate adsorption of *CO₂ at Cu surface in an explicit solvent with C and one of the O atoms coordinating with Cu, and the other O atom forming hydrogen bonds (light blue dashed lines) with surrounding water; (B) Schematic of the side configuration of Li⁺ or Na⁺ coordinated with only one O atom of *CO₂ (magenta dashed line); (C) Schematic of the bridge configuration of K⁺ or Cs⁺ coordinated with two O atoms of *CO₂. (A-C) Reproduced from Ref.^[199] under the terms of the Creative Commons CC-BY 4.0 licence.