Issue 6, 2023

Unravelling catalytic activity trends in ceria surfaces toward the oxygen reduction and water oxidation reactions

Abstract

Improved catalysts are critical for more environmentally friendly, and long-term oxygen electrochemical reactions. Computational catalysis can provide atomic level information that is critical for optimizing the next generation of electrocatalysts. It has been demonstrated that by varying the exposed planes, the catalytic performance of metallic oxides can be tuned. Herein, we investigate the role of CeO2 surface orientations (100), (110), (111), (221), and (331) in enhancing catalytic activity toward various oxygen electrochemical reactions ranging from 4- and 2-electron oxygen reduction reactions (ORR) to 4-, 2- and 1-electron water oxidation reactions (WOR) using density functional theory (DFT) calculations in conjunction with the computational hydrogen electrode. Our results indicate that the CeO2(100) facet is the most promising for 4-electron ORR, with a theoretical limiting potential of 0.52 V. We also show that the presence of oxygen vacancies can enhance the 4-electron ORR activity of the CeO2(110) and CeO2(111) surfaces. Besides, CeO2(100) is selective for the 4-electron WOR while CeO2(110) and CeO2(111) are selective for the 2-electron and 1-electron WOR, respectively. Oxygen vacancies shift all the above three facets towards the 4-electron WOR. This work sheds light on the role of different ceria facets in various oxygen electrochemical reactions which is critical for developing better catalysts.

Graphical abstract: Unravelling catalytic activity trends in ceria surfaces toward the oxygen reduction and water oxidation reactions

Supplementary files

Article information

Article type
Paper
Submitted
12 Jan 2023
Accepted
28 Feb 2023
First published
03 Mar 2023
This article is Open Access
Creative Commons BY-NC license

React. Chem. Eng., 2023,8, 1285-1293

Unravelling catalytic activity trends in ceria surfaces toward the oxygen reduction and water oxidation reactions

L. E. B. Lucchetti, P. A. S. Autreto, J. M. de Almeida, M. C. Santos and S. Siahrostami, React. Chem. Eng., 2023, 8, 1285 DOI: 10.1039/D3RE00027C

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