The role of metastability in enhancing water-oxidation activity

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

[img]
Preview
Text
c9cp04859f.pdf - Published Version
Available under License Creative Commons: Attribution (CC-BY).

Download (2MB) | Preview

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)

Division/Institute:

08 Faculty of Science > Department of Chemistry, Biochemistry and Pharmaceutical Sciences (DCBP)

UniBE Contributor:

Vonrüti, Nathalie Simone and 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 2019 11:32

Publisher DOI:

10.1039/C9CP04859F

BORIS DOI:

10.7892/boris.135247

URI:

https://boris.unibe.ch/id/eprint/135247

Actions (login required)

Edit item Edit item
Provide Feedback