Abstract
Studies with a series of metal/ceria(111) (metal=Co, Ni, Cu; ceria=CeO2) surfaces indicate that metal–oxide interactions can play a very important role for the activation of methane and its reforming with CO2 at relatively low temperatures (600–700 K). Among the systems examined, Co/CeO2(111) exhibits the best performance and Cu/CeO2(111) has negligible activity. Experiments using ambient pressure X-ray photoelectron spectroscopy indicate that methane dissociates on Co/CeO2(111) at temperatures as low as 300 K—generating CHx and COx species on the catalyst surface. The results of density functional calculations show a reduction in the methane activation barrier from 1.07 eV on Co(0001) to 0.87 eV on Co2+/CeO2(111), and to only 0.05 eV on Co0/CeO2−x(111). At 700 K, under methane dry reforming conditions, CO2 dissociates on the oxide surface and a catalytic cycle is established without coke deposition. A significant part of the CHx formed on the Co0/CeO2−x(111) catalyst recombines to yield ethane or ethylene.
| Original language | English |
|---|---|
| Pages (from-to) | 13041-13046 |
| Number of pages | 6 |
| Journal | Angewandte Chemie - International Edition |
| Volume | 56 |
| Issue number | 42 |
| Early online date | 16 Aug 2017 |
| DOIs | |
| Publication status | Published (in print/issue) - 9 Oct 2017 |
Funding
The work carried out at Brookhaven National Laboratory was supported by the US Department of Energy (Chemical Sciences Division, DE-SC0012704). The theoretical work was supported by the MINECO-Spain (CTQ2015-78823-R) and the European Commission Framework 7 project BIOGO (Grant no. 604296). The COST action CM1104 is gratefully acknowledged. Computer time provided by the SGAI-CSIC, CESGA, BIFI-ZCAM, RES, SNCAD (Sistema Nacional de Computación de Alto DesempeÇo, Arg), ICHEC, and the DECI resources BEM based in Poland at WCSS and Archer at EPCC with support from the PRACE aislb, is acknowledged. M.V. thanks the Ministry of Education, Youth and Sports of the Czech Republic for financial support under project LH15277.
Keywords
- ceria
- cobalt
- density functional theory
- methane dissociation
- XPS
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