(583ac) The Unique Roles of Oxygen Defects and Metal Nanoparticles On the In2O3 Surface Played in Methanol Synthesis From CO2 Hydrogenation: A DFT Study

Catalytic conversion of CO₂ to methanol via hydrogenation has attracted enormous interest for its central role in CO₂ utilization using heterogeneous catalysts.^1-3 Methanol can be used not only as the starting feedstock for many other useful chemicals, but also as an alternative source in the production of liquid fuels. Currently, methanol is industrially synthesized from syngas (CO₂/CO/H₂) at 493-573K and 5-10 MPa using a Cu/ZnO/Al₂O₃ catalyst.⁴ Previously experimental results suggested that the high CO₂ selectivity and strong resistance of the oxygen defective In₂O₃ catalyst to RWGS^5,6 made the In₂O₃ an attractive candidate for methanol synthesis from CO₂ hydrogenation. Our previous DFT studies on CO₂ adsorption and the initial step of CO₂ hydrogenation on the perfect In₂O₃(110) surface indicated the high CO₂ selectivity for methanol synthesis on In₂O₃ based catalyts.^₇ Herein, the complete pathways for methanol synthesis from CO₂ hydrogenation on both oxygen defective In₂O₃ surface and Pd4 cluster supported In₂O₃ catalyst were studied. This work unveiled the unique roles of surface defects and metal nanoparticles in CO₂ hydrogenation profoundly which is meaningful for catalyst design in industry.

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