Citation: Yang-Gang Wang, Xiao-Feng Yang, Jun Li. Theoretical studies of CO oxidation with lattice oxygen on Co₃O₄ surfaces[J]. Chinese Journal of Catalysis, ;2016, 37(1): 193-198. doi: 10.1016/S1872-2067(15)60969-X shu

Theoretical studies of CO oxidation with lattice oxygen on Co₃O₄ surfaces

1.
a Department of Chemistry & Key Laboratory of Organic Optoelectronics and Molecular Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China;
2.
b State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning, China

Corresponding author: Jun Li,
Received Date: 7 August 2015
Available Online: 6 September 2015
Fund Project: 国家重点基础研究发展计划(2011CB932401) (2011CB932401) 国家自然科学基金(21221062). (21221062)

Low-temperature CO oxidation has attracted extensive interest in heterogeneous catalysis because of the potential applications in fuel cells, air cleaning, and automotive emission reduction. In the present study, theoretical investigations have been performed using density functional theory to elucidate the crystal plane effect and structure sensitivity of Co₃O₄ nano-catalysts toward catalyzing CO oxidation. It is shown that the surface Co-O ion pairs are the active site for CO oxidation on the Co₃O₄ surface. Because of stronger CO adsorption and easier removal of lattice oxygen ions, the Co₃O₄(011) surface is shown to be more reactive for CO oxidation than the Co₃O₄(001) surface, which is consistent with previous experimental results. By comparing the reaction pathways at different sites on each surface, we have further elucidated the nature of the crystal plane effect on Co₃O₄ surfaces and attributed the reactivity to the surface reducibility. Our results suggest that CO oxidation catalyzed by Co₃O₄ nanocrystals has a strong crystal plane effect and structure sensitivity. Lowering the vacancy formation energy of the oxide surface is key for high CO oxidation reactivity.
- Carbon monoxide oxidation,
- Cobalt oxide,
- Crystal plane effect,
- Ion-pair active center
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沈阳化工大学材料科学与工程学院沈阳 110142

Theoretical studies of CO oxidation with lattice oxygen on Co3O4 surfaces

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Theoretical studies of CO oxidation with lattice oxygen on Co₃O₄ surfaces