Fig. 4: Theoretical simulation. | Nature Communications

Fig. 4: Theoretical simulation.

From: Securing interfacial cationic copper for acidic CO2 reduction to ethylene

Fig. 4: Theoretical simulation.The alternative text for this image may have been generated using AI.

a Schematic diagram of YSZ/CuO heterojunction. b The differential charge density distributions and Bader charge analysis of YSZ/CuO heterojunction. c, d The projected Crystal Orbital Hamilton Population (pCOHP) between the Cu and O atoms on α-interface of YSZ/CuO (c) and ZrO2/CuO (d). e In-situ ATR-SEIRAS spectra of CO2RR on YSZ/CuO catalyst. f, g Reaction free energy calculation models of ZrO2/Cu (f) and YSZ/O−Cu (g). h Reaction free energy calculation for the CO2 reduction to *OCCOH on YSZ/O−Cu and ZrO2/Cu catalysts.

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