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 fev 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

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements