Issue 10, 2014

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

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

Supplementary files

Article information

Article type
Paper
Submitted
27 Apr 2014
Accepted
13 Jun 2014
First published
16 Jun 2014

Catal. Sci. Technol., 2014,4, 3687-3696

Author version available

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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