<?xml version="1.0" encoding="utf-8"?>
<TEI xmlns="http://www.tei-c.org/ns/1.0" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:hal="http://hal.archives-ouvertes.fr/" xmlns:gml="http://www.opengis.net/gml/3.3/" xmlns:gmlce="http://www.opengis.net/gml/3.3/ce" version="1.1" xsi:schemaLocation="http://www.tei-c.org/ns/1.0 http://api.archives-ouvertes.fr/documents/aofr-sword.xsd">
  <teiHeader>
    <fileDesc>
      <titleStmt>
        <title>HAL TEI export of hal-04774640</title>
      </titleStmt>
      <publicationStmt>
        <distributor>CCSD</distributor>
        <availability status="restricted">
          <licence target="https://creativecommons.org/publicdomain/zero/1.0/">CC0 1.0 - Universal</licence>
        </availability>
        <date when="2026-05-02T06:41:46+02:00"/>
      </publicationStmt>
      <sourceDesc>
        <p part="N">HAL API Platform</p>
      </sourceDesc>
    </fileDesc>
  </teiHeader>
  <text>
    <body>
      <listBibl>
        <biblFull>
          <titleStmt>
            <title xml:lang="en">Insights into amorphous low-density hydrous RuO2 for supercapacitors using ab initio molecular dynamics simulations</title>
            <author role="aut">
              <persName>
                <forename type="first">Hicham</forename>
                <surname>Jabraoui</surname>
              </persName>
              <idno type="idhal" notation="numeric">792974</idno>
              <idno type="halauthorid" notation="string">1443325-792974</idno>
              <idno type="ORCID">https://orcid.org/0000-0003-1201-8358</idno>
              <affiliation ref="#struct-458088"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">David</forename>
                <surname>Pech</surname>
              </persName>
              <email type="md5">c029900ce9cf1a0496f1b51ae15d447b</email>
              <email type="domain">laas.fr</email>
              <idno type="idhal" notation="string">david-pech</idno>
              <idno type="idhal" notation="numeric">21121</idno>
              <idno type="halauthorid" notation="string">3628-21121</idno>
              <idno type="ORCID">https://orcid.org/0000-0003-1204-5786</idno>
              <idno type="GOOGLE SCHOLAR">https://scholar.google.fr/citations?user=uaGJOcoAAAAJ&amp;hl=fr</idno>
              <idno type="IDREF">https://www.idref.fr/112315895</idno>
              <affiliation ref="#struct-458088"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Mehdi Djafari</forename>
                <surname>Rouhani</surname>
              </persName>
              <idno type="halauthorid">1605540-0</idno>
              <affiliation ref="#struct-458088"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Carole</forename>
                <surname>Rossi</surname>
              </persName>
              <email type="md5">09fcd35868b1adc6325ff481604695dd</email>
              <email type="domain">laas.fr</email>
              <idno type="idhal" notation="string">carole-rossi</idno>
              <idno type="idhal" notation="numeric">14219</idno>
              <idno type="halauthorid" notation="string">4484-14219</idno>
              <idno type="ORCID">https://orcid.org/0000-0003-3864-7574</idno>
              <idno type="IDREF">https://www.idref.fr/078175127</idno>
              <affiliation ref="#struct-458088"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Alain</forename>
                <surname>Estève</surname>
              </persName>
              <email type="md5">3149ddb76a12029edc5fb242d7852802</email>
              <email type="domain">laas.Fr</email>
              <idno type="idhal" notation="string">alain-esteve</idno>
              <idno type="idhal" notation="numeric">736349</idno>
              <idno type="halauthorid" notation="string">43486-736349</idno>
              <idno type="ORCID">https://orcid.org/0000-0002-0301-7479</idno>
              <idno type="IDREF">https://www.idref.fr/103163212</idno>
              <affiliation ref="#struct-458088"/>
            </author>
            <editor role="depositor">
              <persName>
                <forename>Sarinn David</forename>
                <surname>PECH</surname>
              </persName>
              <email type="md5">f59bfcb4ae9200ea6cff658021563e7f</email>
              <email type="domain">laas.fr</email>
            </editor>
            <funder ref="#projeurop-713274"/>
          </titleStmt>
          <editionStmt>
            <edition n="v1" type="current">
              <date type="whenSubmitted">2024-11-08 18:33:46</date>
              <date type="whenModified">2026-01-12 14:38:52</date>
              <date type="whenReleased">2024-11-13 16:00:19</date>
              <date type="whenProduced">2024-07-31</date>
              <date type="whenEndEmbargoed">2024-11-08</date>
              <ref type="file" target="https://laas.hal.science/hal-04774640v1/document">
                <date notBefore="2024-11-08"/>
              </ref>
              <ref type="file" subtype="author" n="1" target="https://laas.hal.science/hal-04774640v1/file/Paper_RuO2_18_11_2023_apres_deux_tours_DP.pdf" id="file-4774640-4157874">
                <date notBefore="2024-11-08"/>
              </ref>
            </edition>
            <respStmt>
              <resp>contributor</resp>
              <name key="492676">
                <persName>
                  <forename>Sarinn David</forename>
                  <surname>PECH</surname>
                </persName>
                <email type="md5">f59bfcb4ae9200ea6cff658021563e7f</email>
                <email type="domain">laas.fr</email>
              </name>
            </respStmt>
          </editionStmt>
          <publicationStmt>
            <distributor>CCSD</distributor>
            <idno type="halId">hal-04774640</idno>
            <idno type="halUri">https://laas.hal.science/hal-04774640</idno>
            <idno type="halBibtex">jabraoui:hal-04774640</idno>
            <idno type="halRefHtml">&lt;i&gt;Journal of Energy Storage&lt;/i&gt;, 2024, 98, pp.112926. &lt;a target="_blank" href="https://dx.doi.org/10.1016/j.est.2024.112926"&gt;&amp;#x27E8;10.1016/j.est.2024.112926&amp;#x27E9;&lt;/a&gt;</idno>
            <idno type="halRef">Journal of Energy Storage, 2024, 98, pp.112926. &amp;#x27E8;10.1016/j.est.2024.112926&amp;#x27E9;</idno>
            <availability status="restricted">
              <licence target="https://about.hal.science/hal-authorisation-v1/">HAL Authorization<ref corresp="#file-4774640-4157874"/></licence>
            </availability>
          </publicationStmt>
          <seriesStmt>
            <idno type="stamp" n="UNIV-TLSE2">Université Toulouse 2</idno>
            <idno type="stamp" n="UNIV-TLSE3">Université de Toulouse</idno>
            <idno type="stamp" n="CNRS">CNRS - Centre national de la recherche scientifique</idno>
            <idno type="stamp" n="INSA-TOULOUSE">Institut National des Sciences Appliquées de Toulouse</idno>
            <idno type="stamp" n="LAAS">Laboratoire d'analyse et d'architecture des systèmes</idno>
            <idno type="stamp" n="OPENAIRE">OpenAIRE</idno>
            <idno type="stamp" n="UT1-CAPITOLE">Université Toulouse 1 Capitole</idno>
            <idno type="stamp" n="LAAS-GESTION-DE-L-ENERGIE" corresp="LAAS">LAAS-Gestion de l'énergie</idno>
            <idno type="stamp" n="UNIV-COTEDAZUR">Université Côte d'Azur</idno>
            <idno type="stamp" n="INSA-GROUPE">Groupe INSA</idno>
            <idno type="stamp" n="TOULOUSE-INP">Toulouse - INP</idno>
            <idno type="stamp" n="UNIV-UT3">Université Toulouse 3</idno>
            <idno type="stamp" n="UT3-INP">Université de Toulouse / Toulouse INP</idno>
            <idno type="stamp" n="UT3-TOULOUSEINP">Université de Toulouse / Toulouse INP</idno>
            <idno type="stamp" n="TEST7-HALCNRS">test 7 du portail hal cnrs</idno>
            <idno type="stamp" n="UNIV-COTEDAZUR_COLLECTION_DEFAUT">UNIV-COTEDAZUR_COLLECTION_DEFAUT</idno>
            <idno type="stamp" n="LAAS-MRS" corresp="LAAS-GESTION-DE-L-ENERGIE">Équipe Matériaux Réactifs et Stockage d'énergie</idno>
          </seriesStmt>
          <notesStmt>
            <note type="audience" n="2">International</note>
            <note type="invited" n="0">No</note>
            <note type="popular" n="0">No</note>
            <note type="peer" n="1">Yes</note>
          </notesStmt>
          <sourceDesc>
            <biblStruct>
              <analytic>
                <title xml:lang="en">Insights into amorphous low-density hydrous RuO2 for supercapacitors using ab initio molecular dynamics simulations</title>
                <author role="aut">
                  <persName>
                    <forename type="first">Hicham</forename>
                    <surname>Jabraoui</surname>
                  </persName>
                  <idno type="idhal" notation="numeric">792974</idno>
                  <idno type="halauthorid" notation="string">1443325-792974</idno>
                  <idno type="ORCID">https://orcid.org/0000-0003-1201-8358</idno>
                  <affiliation ref="#struct-458088"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">David</forename>
                    <surname>Pech</surname>
                  </persName>
                  <email type="md5">c029900ce9cf1a0496f1b51ae15d447b</email>
                  <email type="domain">laas.fr</email>
                  <idno type="idhal" notation="string">david-pech</idno>
                  <idno type="idhal" notation="numeric">21121</idno>
                  <idno type="halauthorid" notation="string">3628-21121</idno>
                  <idno type="ORCID">https://orcid.org/0000-0003-1204-5786</idno>
                  <idno type="GOOGLE SCHOLAR">https://scholar.google.fr/citations?user=uaGJOcoAAAAJ&amp;hl=fr</idno>
                  <idno type="IDREF">https://www.idref.fr/112315895</idno>
                  <affiliation ref="#struct-458088"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Mehdi Djafari</forename>
                    <surname>Rouhani</surname>
                  </persName>
                  <idno type="halauthorid">1605540-0</idno>
                  <affiliation ref="#struct-458088"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Carole</forename>
                    <surname>Rossi</surname>
                  </persName>
                  <email type="md5">09fcd35868b1adc6325ff481604695dd</email>
                  <email type="domain">laas.fr</email>
                  <idno type="idhal" notation="string">carole-rossi</idno>
                  <idno type="idhal" notation="numeric">14219</idno>
                  <idno type="halauthorid" notation="string">4484-14219</idno>
                  <idno type="ORCID">https://orcid.org/0000-0003-3864-7574</idno>
                  <idno type="IDREF">https://www.idref.fr/078175127</idno>
                  <affiliation ref="#struct-458088"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Alain</forename>
                    <surname>Estève</surname>
                  </persName>
                  <email type="md5">3149ddb76a12029edc5fb242d7852802</email>
                  <email type="domain">laas.Fr</email>
                  <idno type="idhal" notation="string">alain-esteve</idno>
                  <idno type="idhal" notation="numeric">736349</idno>
                  <idno type="halauthorid" notation="string">43486-736349</idno>
                  <idno type="ORCID">https://orcid.org/0000-0002-0301-7479</idno>
                  <idno type="IDREF">https://www.idref.fr/103163212</idno>
                  <affiliation ref="#struct-458088"/>
                </author>
              </analytic>
              <monogr>
                <idno type="localRef">Rapport LAAS n° 24434</idno>
                <idno type="halJournalId" status="VALID">119549</idno>
                <idno type="issn">2352-152X</idno>
                <idno type="eissn">2352-1538</idno>
                <title level="j">Journal of Energy Storage</title>
                <imprint>
                  <publisher>Elsevier</publisher>
                  <biblScope unit="volume">98</biblScope>
                  <biblScope unit="pp">112926</biblScope>
                  <date type="datePub">2024-07-31</date>
                  <date type="dateEpub">2024-07-31</date>
                </imprint>
              </monogr>
              <idno type="doi">10.1016/j.est.2024.112926</idno>
              <ref type="publisher">https://www.sciencedirect.com/science/article/abs/pii/S2352152X2402512X</ref>
            </biblStruct>
          </sourceDesc>
          <profileDesc>
            <langUsage>
              <language ident="en">English</language>
            </langUsage>
            <textClass>
              <keywords scheme="author">
                <term xml:lang="en">supercapacitors</term>
                <term xml:lang="en">H-diffusion</term>
                <term xml:lang="en">Nano-porous hydration</term>
                <term xml:lang="en">low-density amorphous RuO2</term>
                <term xml:lang="en">Ab initio molecular dynamics</term>
              </keywords>
              <classCode scheme="halDomain" n="chim.theo">Chemical Sciences/Theoretical and/or physical chemistry</classCode>
              <classCode scheme="halTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halOldTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halTreeTypology" n="ART">Journal articles</classCode>
            </textClass>
            <abstract xml:lang="en">
              <p>Hydrated ruthenium dioxide (RuO2 ) stands out as the archetype of pseudocapacitive materials, renowned for its outstanding capacitance and remarkable stability for supercapacitor applications. Herein, we introduce a model of amorphous low-density hydrous RuO2 for supercapacitors, utilizing a combined approach of ab initio molecular dynamics simulations (AIMD) and density functional theory (DFT), along with Nudged Elastic Band (NEB) methods, making the first instance of such an approach. Starting from an anhydrous amorphous structure, we systematically increase hydration levels within the model. Our simulations reveal the critical role of OH groups at oxygen non-bridging sites and molecular water in enhancing hydrogen mobility. Furthermore, the presence of water facilitates the Grotthuss mechanism, forming a ring of H-bond donors and acceptors involving water and oxygen. This mechanism connects distant sites, creating multiple pathways for hydrogen migration within the system, with an activation range of 0.3-0.4 eV. These findings provide valuable insights into the behavior of hydrated RuO2 in supercapacitors, shedding light on the interplay between hydration and hydrogen motion for enhanced energy storage applications.</p>
            </abstract>
          </profileDesc>
        </biblFull>
      </listBibl>
    </body>
    <back>
      <listOrg type="structures">
        <org type="researchteam" xml:id="struct-458088" status="OLD">
          <orgName>Équipe Nano-ingénierie et intégration des oxydes métalliques et de leurs interfaces</orgName>
          <orgName type="acronym">LAAS-NEO</orgName>
          <date type="end">2025-01-01</date>
          <desc>
            <address>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.laas.fr/public/fr/neo</ref>
          </desc>
          <listRelation>
            <relation active="#struct-459" type="direct"/>
            <relation active="#struct-81148" type="indirect"/>
            <relation name="443875" active="#struct-443875" type="indirect"/>
            <relation active="#struct-116255" type="indirect"/>
            <relation active="#struct-301232" type="indirect"/>
            <relation active="#struct-443875" type="indirect"/>
            <relation active="#struct-116256" type="indirect"/>
            <relation active="#struct-217752" type="indirect"/>
            <relation name="UPR8001" active="#struct-441569" type="indirect"/>
            <relation active="#struct-448187" type="indirect"/>
          </listRelation>
        </org>
        <org type="laboratory" xml:id="struct-459" status="OLD">
          <idno type="IdRef">199278792</idno>
          <idno type="ISNI">0000 0001 2188 216X </idno>
          <idno type="RNSR">199517454Y</idno>
          <idno type="ROR">https://ror.org/03vcm6439</idno>
          <orgName>Laboratoire d'analyse et d'architecture des systèmes</orgName>
          <orgName type="acronym">LAAS</orgName>
          <date type="start">1968-01-01</date>
          <date type="end">2025-01-01</date>
          <desc>
            <address>
              <addrLine>7 Av du colonel Roche 31077 TOULOUSE CEDEX 4</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.laas.fr</ref>
          </desc>
          <listRelation>
            <relation active="#struct-81148" type="direct"/>
            <relation name="443875" active="#struct-443875" type="indirect"/>
            <relation active="#struct-116255" type="direct"/>
            <relation active="#struct-301232" type="indirect"/>
            <relation active="#struct-443875" type="indirect"/>
            <relation active="#struct-116256" type="direct"/>
            <relation active="#struct-217752" type="direct"/>
            <relation name="UPR8001" active="#struct-441569" type="direct"/>
            <relation active="#struct-448187" type="direct"/>
          </listRelation>
        </org>
        <org type="institution" xml:id="struct-81148" status="VALID">
          <idno type="IdRef">026404354</idno>
          <idno type="ISNI">0000000121902837</idno>
          <idno type="ROR">https://ror.org/0443n9e75</idno>
          <orgName>Université Toulouse Capitole</orgName>
          <orgName type="acronym">UT Capitole</orgName>
          <date type="start">1970-01-01</date>
          <desc>
            <address>
              <addrLine>2 rue du Doyen-Gabriel-Marty - 31042 Toulouse Cedex 9</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.ut-capitole.fr/</ref>
          </desc>
          <listRelation>
            <relation name="443875" active="#struct-443875" type="direct"/>
          </listRelation>
        </org>
        <org type="regroupinstitution" xml:id="struct-443875" status="VALID">
          <idno type="ROR">https://ror.org/017tgbk05</idno>
          <orgName>Communauté d'universités et établissements de Toulouse</orgName>
          <orgName type="acronym">Comue de Toulouse</orgName>
          <desc>
            <address>
              <addrLine>41 Allée Jules Guesde, 31000 Toulouse</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.univ-toulouse.fr/</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-116255" status="VALID">
          <idno type="IdRef">026388766</idno>
          <idno type="ISNI">0000 0001 2286 8343</idno>
          <idno type="ROR">https://ror.org/01h8pf755</idno>
          <idno type="Wikidata">Q858979</idno>
          <orgName>Institut National des Sciences Appliquées - Toulouse</orgName>
          <orgName type="acronym">INSA Toulouse</orgName>
          <date type="start">1963-10-21</date>
          <desc>
            <address>
              <addrLine>135, avenue de Rangueil - 31077 Toulouse cedex 4</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.insa-toulouse.fr</ref>
          </desc>
          <listRelation>
            <relation active="#struct-301232" type="direct"/>
            <relation active="#struct-443875" type="direct"/>
          </listRelation>
        </org>
        <org type="regroupinstitution" xml:id="struct-301232" status="VALID">
          <idno type="IdRef">162105150</idno>
          <orgName>Institut National des Sciences Appliquées</orgName>
          <orgName type="acronym">INSA</orgName>
          <desc>
            <address>
              <country key="FR"/>
            </address>
          </desc>
        </org>
        <org type="institution" xml:id="struct-116256" status="VALID">
          <idno type="IdRef">026403994</idno>
          <idno type="ROR">https://ror.org/04ezk3x31</idno>
          <orgName>Université Toulouse - Jean Jaurès</orgName>
          <orgName type="acronym">UT2J</orgName>
          <date type="start">1971-01-01</date>
          <desc>
            <address>
              <addrLine>5 allées Antonio Machado - 31058 Toulouse Cedex 9</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.univ-tlse2.fr</ref>
          </desc>
          <listRelation>
            <relation active="#struct-443875" type="direct"/>
          </listRelation>
        </org>
        <org type="institution" xml:id="struct-217752" status="OLD">
          <idno type="IdRef">026404672</idno>
          <idno type="ISNI">0000000121617331</idno>
          <idno type="ROR">https://ror.org/02v6kpv12</idno>
          <idno type="Wikidata">Q1273188</idno>
          <orgName>Université Toulouse III - Paul Sabatier</orgName>
          <orgName type="acronym">UT3</orgName>
          <date type="end">2025-01-01</date>
          <desc>
            <address>
              <addrLine>118 route de Narbonne - 31062 Toulouse</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.univ-tlse3.fr/</ref>
          </desc>
          <listRelation>
            <relation active="#struct-443875" type="direct"/>
          </listRelation>
        </org>
        <org type="regroupinstitution" xml:id="struct-441569" status="VALID">
          <idno type="IdRef">02636817X</idno>
          <idno type="ISNI">0000000122597504</idno>
          <idno type="ROR">https://ror.org/02feahw73</idno>
          <orgName>Centre National de la Recherche Scientifique</orgName>
          <orgName type="acronym">CNRS</orgName>
          <date type="start">1939-10-19</date>
          <desc>
            <address>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.cnrs.fr/</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-448187" status="VALID">
          <idno type="IdRef">026388820</idno>
          <idno type="ISNI">0000000121766169</idno>
          <idno type="ROR">https://ror.org/033p9g875</idno>
          <orgName>Institut National Polytechnique (Toulouse)</orgName>
          <orgName type="acronym">Toulouse INP</orgName>
          <desc>
            <address>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.inp-toulouse.fr/</ref>
          </desc>
          <listRelation>
            <relation active="#struct-443875" type="direct"/>
          </listRelation>
        </org>
      </listOrg>
      <listOrg type="projects">
        <org type="europeanProject" xml:id="projeurop-713274" status="VALID">
          <idno type="number">771793</idno>
          <idno type="program">ERC-2017-COG</idno>
          <idno type="call">ERC-2017-COG</idno>
          <orgName>3D-CAP</orgName>
          <desc>3D micro-supercapacitors for embedded electronics</desc>
          <date type="start">2018-04-01</date>
          <date type="end">2023-09-30</date>
        </org>
      </listOrg>
    </back>
  </text>
</TEI>