Fig. 3: The optimized energy pathway for CO reduction toward C2H4 and EtOH on Cu-SA/Ti3C2Tx. | Nature Communications

Fig. 3: The optimized energy pathway for CO reduction toward C2H4 and EtOH on Cu-SA/Ti3C2Tx.

From: Isolated copper single sites for high-performance electroreduction of carbon monoxide to multicarbon products

Fig. 3

a, b Free energy diagrams of CO reduction over a Cu-SA/Ti3C2Tx and b Cu (111). The reason for choosing Cu (111) is that Supplementary Fig. 27 indicates the preferential orientation of the Cu nanoparticles in Cu-NP/Ti3C2Tx is <111>. c Schematic representation of CO reduction reaction pathways. In some adsorption configurations, Cu–O bond was elongated to get the lowest energy state. d, e Charge density difference of the *COCHO-adsorbed and *COCO-adsorbed configuration in d Cu-SA/Ti3C2Tx and e Cu (111), respectively. f The projected densities of states (PDOS) of d-orbitals in Cu-SA/Ti3C2Tx and Cu (111) with an aligned Fermi level. Yellow and blue shadows represent charge accumulation and depletion in the space, respectively; the pinkish-orange, blue, dark yellow, red, and white spheres represent Cu, Ti, C, O, and H, respectively.

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