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Ionization of water as an effect of quantum delocalization at aqueous electrode interfaces


Lan, Jinggang; Rybkin, Vladimir V; Iannuzzi, Marcella (2020). Ionization of water as an effect of quantum delocalization at aqueous electrode interfaces. Journal of Physical Chemistry Letters, 11(9):3724-3730.

Abstract

The enhanced probability of water dissociation at the aqueous electrode interfaces is predicted by path-integral ab initio molecular dynamics. The ionization process is observed at the aqueous platinum interface when nuclear quantum effects are introduced in the statistical sampling, while minor effects have been observed at the gold interface. We characterize the dissociation mechanism of the formed water ions. In spite of the fact that the concentration and lifetime of the ions might be challenging to experimentally detect, they may serve as a guide to future experiments. Our observation might have a significant impact on the understanding of electrochemical processes occurring at the metal electrode surface.

Abstract

The enhanced probability of water dissociation at the aqueous electrode interfaces is predicted by path-integral ab initio molecular dynamics. The ionization process is observed at the aqueous platinum interface when nuclear quantum effects are introduced in the statistical sampling, while minor effects have been observed at the gold interface. We characterize the dissociation mechanism of the formed water ions. In spite of the fact that the concentration and lifetime of the ions might be challenging to experimentally detect, they may serve as a guide to future experiments. Our observation might have a significant impact on the understanding of electrochemical processes occurring at the metal electrode surface.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Scopus Subject Areas:Physical Sciences > General Materials Science
Physical Sciences > Physical and Theoretical Chemistry
Uncontrolled Keywords:General Materials Science
Language:English
Date:7 May 2020
Deposited On:16 Dec 2020 15:55
Last Modified:17 Dec 2020 21:01
Publisher:American Chemical Society (ACS)
ISSN:1948-7185
OA Status:Closed
Publisher DOI:https://doi.org/10.1021/acs.jpclett.0c01025

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