Cargando…

Potential‐Dependent Pt(111)/Water Interface: Tackling the Challenge of a Consistent Treatment of Electrochemical Interfaces

The interface between an electrode and an electrolyte is where electrochemical processes take place for countless technologically important applications. Despite its high relevance and intense efforts to elucidate it, a description of the interfacial structure and, in particular, the dynamics of the...

Descripción completa

Detalles Bibliográficos
Autores principales: Braunwarth, Laura, Jung, Christoph, Jacob, Timo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10092414/
https://www.ncbi.nlm.nih.gov/pubmed/36123306
http://dx.doi.org/10.1002/cphc.202200336
_version_ 1785023339532648448
author Braunwarth, Laura
Jung, Christoph
Jacob, Timo
author_facet Braunwarth, Laura
Jung, Christoph
Jacob, Timo
author_sort Braunwarth, Laura
collection PubMed
description The interface between an electrode and an electrolyte is where electrochemical processes take place for countless technologically important applications. Despite its high relevance and intense efforts to elucidate it, a description of the interfacial structure and, in particular, the dynamics of the electric double layer at the atomic level is still lacking. Here we present reactive force‐field molecular dynamics simulations of electrified Pt(111)/water interfaces, shedding light on the orientation of water molecules in the vicinity of the Pt(111) surface, taking into account the influence of potential, adsorbates, and ions simultaneously. We obtain a shift in the preferred orientation of water in the surface oxidation potential region, which breaks with the previously proclaimed strict correlation to the free charge density. Moreover, the characterization is complemented by course of the entropy and the intermolecular ordering in the interfacial region complements the characterization. Our work contributes to the ongoing process of understanding electric double layers and, in particular, the structure of the electrified Pt(111)/water interface, and aims to provide insights into the electrochemical processes occurring there.
format Online
Article
Text
id pubmed-10092414
institution National Center for Biotechnology Information
language English
publishDate 2022
publisher John Wiley and Sons Inc.
record_format MEDLINE/PubMed
spelling pubmed-100924142023-04-13 Potential‐Dependent Pt(111)/Water Interface: Tackling the Challenge of a Consistent Treatment of Electrochemical Interfaces Braunwarth, Laura Jung, Christoph Jacob, Timo Chemphyschem Research Articles The interface between an electrode and an electrolyte is where electrochemical processes take place for countless technologically important applications. Despite its high relevance and intense efforts to elucidate it, a description of the interfacial structure and, in particular, the dynamics of the electric double layer at the atomic level is still lacking. Here we present reactive force‐field molecular dynamics simulations of electrified Pt(111)/water interfaces, shedding light on the orientation of water molecules in the vicinity of the Pt(111) surface, taking into account the influence of potential, adsorbates, and ions simultaneously. We obtain a shift in the preferred orientation of water in the surface oxidation potential region, which breaks with the previously proclaimed strict correlation to the free charge density. Moreover, the characterization is complemented by course of the entropy and the intermolecular ordering in the interfacial region complements the characterization. Our work contributes to the ongoing process of understanding electric double layers and, in particular, the structure of the electrified Pt(111)/water interface, and aims to provide insights into the electrochemical processes occurring there. John Wiley and Sons Inc. 2022-10-26 2023-01-03 /pmc/articles/PMC10092414/ /pubmed/36123306 http://dx.doi.org/10.1002/cphc.202200336 Text en © 2022 The Authors. ChemPhysChem published by Wiley-VCH GmbH https://creativecommons.org/licenses/by-nc-nd/4.0/This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc-nd/4.0/ (https://creativecommons.org/licenses/by-nc-nd/4.0/) License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made.
spellingShingle Research Articles
Braunwarth, Laura
Jung, Christoph
Jacob, Timo
Potential‐Dependent Pt(111)/Water Interface: Tackling the Challenge of a Consistent Treatment of Electrochemical Interfaces
title Potential‐Dependent Pt(111)/Water Interface: Tackling the Challenge of a Consistent Treatment of Electrochemical Interfaces
title_full Potential‐Dependent Pt(111)/Water Interface: Tackling the Challenge of a Consistent Treatment of Electrochemical Interfaces
title_fullStr Potential‐Dependent Pt(111)/Water Interface: Tackling the Challenge of a Consistent Treatment of Electrochemical Interfaces
title_full_unstemmed Potential‐Dependent Pt(111)/Water Interface: Tackling the Challenge of a Consistent Treatment of Electrochemical Interfaces
title_short Potential‐Dependent Pt(111)/Water Interface: Tackling the Challenge of a Consistent Treatment of Electrochemical Interfaces
title_sort potential‐dependent pt(111)/water interface: tackling the challenge of a consistent treatment of electrochemical interfaces
topic Research Articles
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10092414/
https://www.ncbi.nlm.nih.gov/pubmed/36123306
http://dx.doi.org/10.1002/cphc.202200336
work_keys_str_mv AT braunwarthlaura potentialdependentpt111waterinterfacetacklingthechallengeofaconsistenttreatmentofelectrochemicalinterfaces
AT jungchristoph potentialdependentpt111waterinterfacetacklingthechallengeofaconsistenttreatmentofelectrochemicalinterfaces
AT jacobtimo potentialdependentpt111waterinterfacetacklingthechallengeofaconsistenttreatmentofelectrochemicalinterfaces