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The role of metastability in enhancing water-oxidation activity

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Abstract

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.

Graphical abstract: The role of metastability in enhancing water-oxidation activity

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Publication details

The article was received on 02 Sep 2019, accepted on 16 Oct 2019 and first published on 23 Oct 2019


Article type: Paper
DOI: 10.1039/C9CP04859F
Phys. Chem. Chem. Phys., 2019, Advance Article
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    The role of metastability in enhancing water-oxidation activity

    N. Vonrüti and U. Aschauer, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP04859F

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