Fig. 5: Density functional theory (DFT) calculations. | Nature Communications

Fig. 5: Density functional theory (DFT) calculations.

From: Electrochemical coupling of carbon monoxide and amine on iodide coordination stabilized Cuδ+ site

Fig. 5

Charge density difference of key intermediates *CCO on (a) Cu (111) and (b) Cu/Cu2O-I−. c Relative energy profiles of the C-N coupling to form *CCONHMe2 intermediate. d Free energy diagrams of reaction pathway for the synthesis of DMAC on Cu and Cu/Cu2O-I− surface. Cu, I, C, O, and H atoms were shown as orange, purple, gray, red and pink sphere, respectively. Source data for Fig. 5c, d are provided as a Source Data file.

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