Vonrüti, Nathalie; Aschauer, Ulrich (2019). The role of metastability in enhancing water-oxidation activity. Physical Chemistry Chemical Physics, 21(44), pp. 24354-24360. Royal Society of Chemistry 10.1039/C9CP04859F
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While metastability enhanced water-oxidation activity was experimentally reported, the reason behind this effect is still unclear. We determine here, using density functional theory calculations, oxygen evolution reaction overpotentials for a variety of defective (001) surfaces of three different perovskite materials. For all three, we find a large range of overpotentials for different reaction sites including also overpotentials at the top of the activity volcano. Assuming that these sites dominate the apparent catalytic activity, this implies that a large number of geometrically different reaction sites, as they occur when a catalyst is operated at the border of its stability conditions, can lead to a strong enhancement of the apparent activity. This also implies that a pre-treatment of the catalyst creating a variety of different reactive sites could lead to superior catalytic activities for thermodynamically stable materials.
Item Type: |
Journal Article (Original Article) |
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Division/Institute: |
08 Faculty of Science > Department of Chemistry, Biochemistry and Pharmaceutical Sciences (DCBP) |
UniBE Contributor: |
Vonrüti, Nathalie Simone, Aschauer, Ulrich Johannes |
Subjects: |
500 Science > 570 Life sciences; biology 500 Science > 540 Chemistry |
ISSN: |
1463-9076 |
Publisher: |
Royal Society of Chemistry |
Language: |
English |
Submitter: |
Ulrich Johannes Aschauer |
Date Deposited: |
05 Dec 2019 11:32 |
Last Modified: |
05 Dec 2022 15:32 |
Publisher DOI: |
10.1039/C9CP04859F |
BORIS DOI: |
10.7892/boris.135247 |
URI: |
https://boris.unibe.ch/id/eprint/135247 |
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