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

Xiao Liu; Zhengzheng Chen; Yanwei Wen; Rong Chen; Bin Shan

doi:10.1039/C4CY00538D

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

Xiao Liu,^ab Zhengzheng Chen,^b Yanwei Wen,^b Rong Chen*^a and Bin Shan*^bc

* Corresponding authors

^a State Key Laboratory of Digital Manufacturing Equipment and Technology and School of Mechanical Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, Hubei, People's Republic of China
E-mail: rongchen@mail.hust.edu.cn

^b State Key Laboratory of Material Processing and Die and Mould Technology and School of Materials Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, Hubei, People's Republic of China
E-mail: bshan@mail.hust.edu.cn

^c Department of Materials Science and Engineering, The University of Texas at Dallas, Richardson, Texas 75080, USA

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-, (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.

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Article information

DOI: https://doi.org/10.1039/C4CY00538D
Article type: Paper
Submitted: 27 Apr 2014
Accepted: 13 Jun 2014
First published: 16 Jun 2014

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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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