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Issue 10, 2014
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Surface stabilities and NO oxidation kinetics on hexagonal-phase LaCoO3 facets: a first-principles study

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Abstract

LaCoO3 perovskite has recently received great attention as a potential alternative to precious metal based NO oxidation catalysts. We report here a comprehensive first-principles study of the NO oxidation kinetics on differently re-constructed hexagonal-phase LaCoO3 facets. Among the 42 low-index facets considered, the (1[1 with combining macron]02) LaO-, ([1 with combining macron]104) O2- and (0001) LaO3-terminated facets were found to be thermodynamically stable and likely to be exposed in LaCoO3 oxide nanoparticles. Among these stable facets, the (0001) LaO3-terminated surface is catalytically most active towards NO oxidation, with the reaction proceeding through the mono-vacancy Mars–van Krevelen mechanism. Our study shed light on the atomistic scale NO oxidation mechanism on LaCoO3 facets and can aid further optimization of the catalyst.

Graphical abstract: Surface stabilities and NO oxidation kinetics on hexagonal-phase LaCoO3 facets: a first-principles study

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Publication details

The article was received on 27 Apr 2014, accepted on 13 Jun 2014 and first published on 16 Jun 2014


Article type: Paper
DOI: 10.1039/C4CY00538D
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Catal. Sci. Technol., 2014,4, 3687-3696

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    Surface stabilities and NO oxidation kinetics on hexagonal-phase LaCoO3 facets: a first-principles study

    X. Liu, Z. Chen, Y. Wen, R. Chen and B. Shan, Catal. Sci. Technol., 2014, 4, 3687
    DOI: 10.1039/C4CY00538D

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