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Proton transport mechanism and pathways in the superprotonic phase of M₃H(AO₄)₂ solid acids from ab initio molecular dynamics simulations

Merinov, Boris V. and Morozov, Sergey I. (2021) Proton transport mechanism and pathways in the superprotonic phase of M₃H(AO₄)₂ solid acids from ab initio molecular dynamics simulations. Physical Chemistry Chemical Physics, 23 (31). pp. 17026-17032. ISSN 1463-9076. doi:10.1039/d1cp00757b. https://resolver.caltech.edu/CaltechAUTHORS:20210823-171622862

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Abstract

The proton transport mechanism in superprotonic phases of solid acids has been a subject of experimental and theoretical studies for a number of years. Despite this, details of the mechanism still need further clarification. In particular in the M₃H(AO₄)₂ family of crystals, where M = NH₄, K, Rb, Cs, and A = S, Se, the proton diffusion is mostly considered in the (001) plane, whereas it is relatively high in the [001] direction as well. In this paper, we report the results of our ab initio molecular dynamics simulations of the Cs₃H(SeO₄)₂ superprotonic phase and propose an atomic-level mechanism of proton transport and pathways both in the (001) plane and along the [001] direction. It turned out that structural configurations formed by hydrogen-bonded tetrahedral anions during the proton diffusion are more complicated and diverse than those considered so far in the literature. Our predicted values of the proton conductivity and activation energy agree well with available experimental data. This validates the reliability of the computational results obtained.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1039/d1cp00757bDOIArticle
https://www.rsc.org/suppdata/d1/cp/d1cp00757b/d1cp00757b1.pdfPublisherSupplementary Information
ORCID:
AuthorORCID
Merinov, Boris V.0000-0002-2783-4262
Morozov, Sergey I.0000-0001-6226-5811
Alternate Title:Proton transport mechanism and pathways in the superprotonic phase of M3H(AO4)2 solid acids from ab initio molecular dynamics simulations
Additional Information:© the Owner Societies 2021. Submitted 18 Feb 2021; Accepted 24 Jul 2021; First published 28 Jul 2021. This work was partially supported by the Russian Foundation for Basic Research, under Grant No. 20-42-740002. The authors are grateful to the Supercomputer Simulation Laboratory of the South Ural State University for using their facilities. There are no conflicts to declare.
Funders:
Funding AgencyGrant Number
Russian Foundation for Basic Research20-42-740002
Issue or Number:31
DOI:10.1039/d1cp00757b
Record Number:CaltechAUTHORS:20210823-171622862
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20210823-171622862
Official Citation:Proton transport mechanism and pathways in the superprotonic phase of M₃H(AO₄)₂ solid acids from ab initio molecular dynamics simulations. Phys. Chem. Chem. Phys., 2021,23, 17026-17032; DOI: 10.1039/d1cp00757b
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:110382
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:24 Aug 2021 18:52
Last Modified:16 Nov 2021 19:40

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