Journal
ACS CATALYSIS
Volume 8, Issue 1, Pages 75-80Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.7b03295
Keywords
Pd-doped ceria; square planar PdO4; CH4 activation; CO oxidation; DFT
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Funding
- Netherlands Organization for Scientific Research (NWO) through a Vici grant
- Nuffic funding
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Doping CeO2 with Pd atoms has been associated with catalytic CO oxidation, but current surface models do not allow CO adsorption. Here, we report a new structure of Pd-doped CeO2(111), in which Pd adopts a square planar configuration instead of the previously assumed octahedral configuration. Oxygen removal from this doped structure is favorable. The resulting defective Pd-doped CeO2 surface is active for CO oxidation and is also able to cleave the first C-H bond in methane. We show how the moderate CO adsorption energy and dynamic features of the Pd atom upon CO adsorption and CO oxidation contribute to a low-barrier catalytic cycle for CO oxidation. These structures, which are also observed for Ni and Pt, can lead to a more open coordination environment around the doped-transition-metal center. These thermally stable structures are relevant to the development of single-atom catalysts.
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