Facet-dependent catalytic activity of CeO2 toward methanol synthesis from methane

The relationship between CeO2 morphology (nano rods, NR; nano cubes, NC; nano octahedra, NO) and methanol synthesis from methane at low reaction temperature was studied by using density functional theory (DFT) and experiments. CeO2(110) displays the lowest energy barriers among CeO2(100), CeO2(111) and CeO2(110) surfaces due to the strongest hybridization between O 2p orbital of OH and Ce 4f orbital. As a result, CeO2-NR has the highest methanol yield (1.52 mmol/gcat) compared with CeO2-NC (0.60 mmol/gcat) and CeO2-NO (0.66 mmol/gcat) at 453 K and 101325 Pa. These results show that methanol synthesis from methane at low reaction temperature on CeO2 is a morphology sensitive reaction. (c) 2022 Chinese Society of Rare Earths. Published by Elsevier B.V. All rights reserved.