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Ionization of Water as an Effect of Quantum Delocalization at Aqueous Electrode Interfaces

submitted on 23.01.2020, 13:41 and posted on 24.01.2020, 06:17 by Jinggang Lan, Vladimir V. Rybkin, Marcella Iannuzzi

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 and the dynamics of the formed water ions. In spite of the fact that the concentration and lifetime of the ions might be challenging to be experimentally detectable, 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.


Email Address of Submitting Author


University of Zurich



ORCID For Submitting Author


Declaration of Conflict of Interest

The authors declare no conflict of interest.


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