<?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-05347239</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="2026-05-15T12:04:50+02:00"/>
      </publicationStmt>
      <sourceDesc>
        <p part="N">HAL API Platform</p>
      </sourceDesc>
    </fileDesc>
  </teiHeader>
  <text>
    <body>
      <listBibl>
        <biblFull>
          <titleStmt>
            <title xml:lang="en">Metal–Organic Frameworks for the Capture of Chlorinated Volatile Organic Compounds: A Case Study on Perchloroethylene</title>
            <author role="aut">
              <persName>
                <forename type="first">Pedro</forename>
                <surname>Freire Brântuas</surname>
              </persName>
              <idno type="halauthorid">3868098-0</idno>
              <affiliation ref="#struct-1100807"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Karuppasamy</forename>
                <surname>Gopalsamy</surname>
              </persName>
              <idno type="halauthorid">3299615-0</idno>
              <affiliation ref="#struct-1100807"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Marvin</forename>
                <surname>Radke</surname>
              </persName>
              <idno type="halauthorid">3868099-0</idno>
              <affiliation ref="#struct-462123"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Paul</forename>
                <surname>Iacomi</surname>
              </persName>
              <idno type="halauthorid">1416490-0</idno>
              <affiliation ref="#struct-1100807"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Kamal</forename>
                <surname>Batra</surname>
              </persName>
              <idno type="halauthorid">2833521-0</idno>
              <affiliation ref="#struct-1100807"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Niklas</forename>
                <surname>Ruser</surname>
              </persName>
              <idno type="halauthorid">3563129-0</idno>
              <affiliation ref="#struct-462123"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Jonas</forename>
                <surname>Gosch</surname>
              </persName>
              <idno type="halauthorid">1821557-0</idno>
              <affiliation ref="#struct-462123"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Carla Vieira</forename>
                <surname>Soares</surname>
              </persName>
              <idno type="halauthorid">2530434-0</idno>
              <affiliation ref="#struct-1100807"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Guillaume</forename>
                <surname>Maurin</surname>
              </persName>
              <idno type="halauthorid">37664-0</idno>
              <affiliation ref="#struct-1100807"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Norbert</forename>
                <surname>Stock</surname>
              </persName>
              <idno type="halauthorid">137712-0</idno>
              <affiliation ref="#struct-462123"/>
            </author>
            <author role="crp">
              <persName>
                <forename type="first">Sabine</forename>
                <surname>Devautour‐vinot</surname>
              </persName>
              <email type="md5">ee9f5b40fc5a77eabfa08c9b710b6ff6</email>
              <email type="domain">umontpellier.fr</email>
              <idno type="idhal" notation="numeric">1134860</idno>
              <idno type="halauthorid" notation="string">1710724-1134860</idno>
              <affiliation ref="#struct-1100807"/>
            </author>
            <editor role="depositor">
              <persName>
                <forename>Sabine</forename>
                <surname>Devautour-Vinot</surname>
              </persName>
              <email type="md5">ee9f5b40fc5a77eabfa08c9b710b6ff6</email>
              <email type="domain">umontpellier.fr</email>
            </editor>
            <funder ref="#projanr-57532"/>
            <funder>GENCI-CINES. Grant Number: A0140907613</funder>
            <funder>DFG – GERMANY (German Research Foundation)</funder>
          </titleStmt>
          <editionStmt>
            <edition n="v1" type="current">
              <date type="whenSubmitted">2025-11-05 10:26:56</date>
              <date type="whenModified">2025-11-08 03:10:40</date>
              <date type="whenReleased">2025-11-06 15:31:38</date>
              <date type="whenProduced">2025-05-22</date>
              <date type="whenEndEmbargoed">2025-11-05</date>
              <ref type="file" target="https://hal.science/hal-05347239v1/document">
                <date notBefore="2025-11-05"/>
              </ref>
              <ref type="file" subtype="publisherPaid" n="1" target="https://hal.science/hal-05347239v1/file/Small%20-%202025%20-%20Freire%20Br%25C3%25A2ntuas%20-%20Metal%20Organic%20Frameworks%20for%20the%20Capture%20of%20Chlorinated%20Volatile%20Organic%20Compounds%20%20A%20Case.pdf" id="file-5347239-4580461">
                <date notBefore="2025-11-05"/>
              </ref>
            </edition>
            <respStmt>
              <resp>contributor</resp>
              <name key="605164">
                <persName>
                  <forename>Sabine</forename>
                  <surname>Devautour-Vinot</surname>
                </persName>
                <email type="md5">ee9f5b40fc5a77eabfa08c9b710b6ff6</email>
                <email type="domain">umontpellier.fr</email>
              </name>
            </respStmt>
          </editionStmt>
          <publicationStmt>
            <distributor>CCSD</distributor>
            <idno type="halId">hal-05347239</idno>
            <idno type="halUri">https://hal.science/hal-05347239</idno>
            <idno type="halBibtex">freirebrantuas:hal-05347239</idno>
            <idno type="halRefHtml">&lt;i&gt;Small&lt;/i&gt;, 2025, pp.2501252. &lt;a target="_blank" href="https://dx.doi.org/10.1002/smll.202501252"&gt;&amp;#x27E8;10.1002/smll.202501252&amp;#x27E9;&lt;/a&gt;</idno>
            <idno type="halRef">Small, 2025, pp.2501252. &amp;#x27E8;10.1002/smll.202501252&amp;#x27E9;</idno>
            <availability status="restricted">
              <licence target="https://creativecommons.org/licenses/by-nc-nd/4.0/">CC BY-NC-ND 4.0 - Attribution - Non-commercial use - No Derivative Works<ref corresp="#file-5347239-4580461"/></licence>
            </availability>
          </publicationStmt>
          <seriesStmt>
            <idno type="stamp" n="CNRS">CNRS - Centre national de la recherche scientifique</idno>
            <idno type="stamp" n="ENSC-MONTPELLIER">Ecole Nationale Supérieure de Chimie de Montpellier</idno>
            <idno type="stamp" n="ICG">Institut Charles Gerhardt - Institut de Chimie Moléculaire et des Matériaux de Montpellier</idno>
            <idno type="stamp" n="GENCI">Publications ayant eu recours aux supercalculateurs du GENCI</idno>
            <idno type="stamp" n="INC-CNRS">Institut de Chimie du CNRS</idno>
            <idno type="stamp" n="CHIMIE">Chimie</idno>
            <idno type="stamp" n="UNIV-MONTPELLIER">Université de Montpellier</idno>
            <idno type="stamp" n="ANR">ANR</idno>
            <idno type="stamp" n="UM-2015-2021" corresp="UNIV-MONTPELLIER">Université de Montpellier (2015-2021)</idno>
            <idno type="stamp" n="UM-EPE" corresp="UNIV-MONTPELLIER">Université de Montpellier - EPE</idno>
          </seriesStmt>
          <notesStmt>
            <note type="audience" n="2">International</note>
            <note type="popular" n="0">No</note>
            <note type="peer" n="1">Yes</note>
          </notesStmt>
          <sourceDesc>
            <biblStruct>
              <analytic>
                <title xml:lang="en">Metal–Organic Frameworks for the Capture of Chlorinated Volatile Organic Compounds: A Case Study on Perchloroethylene</title>
                <author role="aut">
                  <persName>
                    <forename type="first">Pedro</forename>
                    <surname>Freire Brântuas</surname>
                  </persName>
                  <idno type="halauthorid">3868098-0</idno>
                  <affiliation ref="#struct-1100807"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Karuppasamy</forename>
                    <surname>Gopalsamy</surname>
                  </persName>
                  <idno type="halauthorid">3299615-0</idno>
                  <affiliation ref="#struct-1100807"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Marvin</forename>
                    <surname>Radke</surname>
                  </persName>
                  <idno type="halauthorid">3868099-0</idno>
                  <affiliation ref="#struct-462123"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Paul</forename>
                    <surname>Iacomi</surname>
                  </persName>
                  <idno type="halauthorid">1416490-0</idno>
                  <affiliation ref="#struct-1100807"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Kamal</forename>
                    <surname>Batra</surname>
                  </persName>
                  <idno type="halauthorid">2833521-0</idno>
                  <affiliation ref="#struct-1100807"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Niklas</forename>
                    <surname>Ruser</surname>
                  </persName>
                  <idno type="halauthorid">3563129-0</idno>
                  <affiliation ref="#struct-462123"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Jonas</forename>
                    <surname>Gosch</surname>
                  </persName>
                  <idno type="halauthorid">1821557-0</idno>
                  <affiliation ref="#struct-462123"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Carla Vieira</forename>
                    <surname>Soares</surname>
                  </persName>
                  <idno type="halauthorid">2530434-0</idno>
                  <affiliation ref="#struct-1100807"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Guillaume</forename>
                    <surname>Maurin</surname>
                  </persName>
                  <idno type="halauthorid">37664-0</idno>
                  <affiliation ref="#struct-1100807"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Norbert</forename>
                    <surname>Stock</surname>
                  </persName>
                  <idno type="halauthorid">137712-0</idno>
                  <affiliation ref="#struct-462123"/>
                </author>
                <author role="crp">
                  <persName>
                    <forename type="first">Sabine</forename>
                    <surname>Devautour‐vinot</surname>
                  </persName>
                  <email type="md5">ee9f5b40fc5a77eabfa08c9b710b6ff6</email>
                  <email type="domain">umontpellier.fr</email>
                  <idno type="idhal" notation="numeric">1134860</idno>
                  <idno type="halauthorid" notation="string">1710724-1134860</idno>
                  <affiliation ref="#struct-1100807"/>
                </author>
              </analytic>
              <monogr>
                <idno type="halJournalId" status="VALID">18973</idno>
                <idno type="issn">1613-6810</idno>
                <idno type="eissn">1613-6829</idno>
                <title level="j">Small</title>
                <imprint>
                  <publisher>Wiley-VCH Verlag</publisher>
                  <biblScope unit="pp">2501252</biblScope>
                  <date type="datePub">2025-05-22</date>
                </imprint>
              </monogr>
              <idno type="doi">10.1002/smll.202501252</idno>
              <idno type="pubmed">40401320</idno>
            </biblStruct>
          </sourceDesc>
          <profileDesc>
            <langUsage>
              <language ident="en">English</language>
            </langUsage>
            <textClass>
              <keywords scheme="author">
                <term xml:lang="en">MOFs</term>
                <term xml:lang="en">perchloroethylene</term>
                <term xml:lang="en">trace levels</term>
                <term xml:lang="en">experience/simulation</term>
                <term xml:lang="en">capture</term>
              </keywords>
              <classCode scheme="halDomain" n="chim">Chemical Sciences</classCode>
              <classCode scheme="halTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halOldTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halTreeTypology" n="ART.DATAPAPER">Journal articles - Data paper</classCode>
            </textClass>
            <abstract xml:lang="en">
              <p>Indoor air pollution, particularly the presence of chlorinated volatile organic compounds like perchloroethylene (PCE), poses significant risks to human health and comfort in residential environments and industrial settings. While conventional abatement methods such as catalytic oxidation are energy-intensive and produce toxic byproducts, adsorption-based techniques offer an eco-friendlier alternative to capture PCE. In this study, a range of metal-organic frameworks (MOFs) with different pore sizes and fluorine-based functional groups as PCE sorbents, focusing on their performance at trace concentrations typical of indoor environments are systematically explored. The experimental findings evidence that CAU-11(Al) is highly effective at capturing traces of PCE, while DUT-4(Al) and Cu-NH2-TPTC excel at higher concentrations found in dry-cleaning applications. Density functional theory and Monte Carlo simulations deliver microscopic insight into the performance of these MOFs. This work demonstrates that MOFs, with their tunable structures and chemical properties, present a promising solution for improving indoor air quality by effectively removing PCE from indoor environments.</p>
            </abstract>
          </profileDesc>
        </biblFull>
      </listBibl>
    </body>
    <back>
      <listOrg type="structures">
        <org type="laboratory" xml:id="struct-1100807" status="VALID">
          <idno type="ISNI">0000000123688723</idno>
          <idno type="RNSR">200711918D</idno>
          <idno type="ROR">https://ror.org/028wq3277</idno>
          <orgName>Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier</orgName>
          <orgName type="acronym">ICGM</orgName>
          <date type="start">2022-01-01</date>
          <desc>
            <address>
              <addrLine>Place Eugène Bataillon - Bâtiment 17 - CC1700- 34095 Montpellier cedex 5</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.icgm.fr/</ref>
          </desc>
          <listRelation>
            <relation active="#struct-341038" type="direct"/>
            <relation name="UMR5253" active="#struct-441569" type="direct"/>
            <relation active="#struct-1100589" type="direct"/>
            <relation active="#struct-1100619" type="direct"/>
          </listRelation>
        </org>
        <org type="institution" xml:id="struct-462123" status="VALID">
          <idno type="IdRef">027909913</idno>
          <idno type="ISNI">0000000121539986</idno>
          <idno type="ROR">https://ror.org/04v76ef78</idno>
          <orgName>Christian-Albrechts-Universität zu Kiel = Christian-Albrechts University of Kiel = Université Christian-Albrechts de Kiel</orgName>
          <orgName type="acronym">CAU</orgName>
          <desc>
            <address>
              <addrLine>Christian-Albrechts-Platz 4, 24118 Kiel, Germany</addrLine>
              <country key="DE"/>
            </address>
            <ref type="url">http://www.uni-kiel.de/</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-341038" status="VALID">
          <idno type="IdRef">232435103</idno>
          <idno type="ISNI">000000010626358X</idno>
          <idno type="ROR">https://ror.org/02cte4b68</idno>
          <orgName>Institut de Chimie - CNRS Chimie</orgName>
          <orgName type="acronym">INC-CNRS</orgName>
          <date type="start">2009-10-01</date>
          <desc>
            <address>
              <addrLine>CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE3 rue Michel-Ange75794 PARIS CEDEX 16 - France</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.cnrs.fr/inc</ref>
          </desc>
        </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="regroupinstitution" xml:id="struct-1100589" status="VALID">
          <idno type="ROR">https://ror.org/051escj72</idno>
          <orgName>Université de Montpellier</orgName>
          <orgName type="acronym">UM</orgName>
          <date type="start">2022-01-01</date>
          <desc>
            <address>
              <addrLine>163 rue Auguste Broussonnet - 34090 Montpellier</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.umontpellier.fr/</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-1100619" status="VALID">
          <idno type="ROR">https://ror.org/03sgyqj04</idno>
          <orgName>Ecole Nationale Supérieure de Chimie de Montpellier</orgName>
          <orgName type="acronym">ENSCM</orgName>
          <date type="start">2022-01-01</date>
          <desc>
            <address>
              <addrLine>8 Rue de l'Ecole Normale 34296 Montpellier Cedex 5</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.enscm.fr</ref>
          </desc>
          <listRelation>
            <relation active="#struct-1100589" type="direct"/>
          </listRelation>
        </org>
      </listOrg>
      <listOrg type="projects">
        <org type="anrProject" xml:id="projanr-57532" status="VALID">
          <idno type="anr">ANR-21-CE08-0043</idno>
          <orgName>ADHOC</orgName>
          <desc>Développement de nanomatériaux hybrides poreux pour le contrôle de la qualité de l'air intérieur</desc>
          <date type="start">2021</date>
        </org>
      </listOrg>
    </back>
  </text>
</TEI>