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

Abstract

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 μmol/gcat) compared with CeO2-NC (0.60 μmol/gcat) and CeO2-NO (0.66 μmol/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.