Fig. 7: DFT calculations. | Nature Communications

Fig. 7: DFT calculations.

From: Metal organic framework derived In2O3/ZrO2 heterojunctions with interfacial oxygen vacancies for highly selective CO2-to-methanol hydrogenation

Fig. 7

Geometry optimized structure of CO2 adsorption on a pristine In2O3-ZrO2 interface and b Ov-site of In2O3-ZrO2 interface color code: yellow (Indium), cyan (Zirconium), grey (Carbon), and red (Oxygen), and the energy profile diagram of CO2 hydrogenation to CH3OH at c In2O3-ZrO2 interface and d Ov-sites of In2O3-ZrO2 interface.

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