Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 123, Issue 18, Pages 11763-11771Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.9b02120
Keywords
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Funding
- National Natural Science Foundation of China [21672018, 2161101308, 21590792, 91645203, 21521091]
- Fundamental Research Funds for the Central Universities [12060093063, 2019QH01]
- Beijing Natural Science Foundation [2184105]
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As a key structural parameter, a crystal plane has a distinguished impact on the catalytic performance. Different exposed crystal planes exhibit different reactivities. CeO2 nanostructured powders are usually exposed to three low-index surfaces, which are (111), (110), and (100) surfaces. Because of the unique structure and low stability of the (100) surface, the investigation of the catalytic reaction mechanism on this surface is rarely involved. Here, density functional theory calculations suggest that the CeO2(100) surface exhibits the strongest reactivity for H-2 oxidation, attributed to the coordination unsaturation of surface oxygen atoms. For the hydrogenation of CO, to methanol on the defective CeO2(100) surface, CO, is prone to adsorb at the oxygen vacancy in a nearly linear configuration and the formate pathway was verified as the dominant one. The bi-H2COO* can easily convert to bi-H2CO* with the vacancy site filled, in which bi-H2CO* serves as the key intermediate in the methanol synthesis. This study aims at providing a better understanding of the catalytic reactivity of the CeO2(100) surface and theoretical insights into the experimental design of thermal CO2-to-methanol conversion.
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