<?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-04883409</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="2026-05-19T02:47:04+02:00"/>
      </publicationStmt>
      <sourceDesc>
        <p part="N">HAL API Platform</p>
      </sourceDesc>
    </fileDesc>
  </teiHeader>
  <text>
    <body>
      <listBibl>
        <biblFull>
          <titleStmt>
            <title xml:lang="en">Hydrogen adsorption on graphene: A first principles study</title>
            <author role="aut">
              <persName>
                <forename type="first">V.V.</forename>
                <surname>Ivanovskaya</surname>
              </persName>
              <idno type="halauthorid">3367664-0</idno>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">A.</forename>
                <surname>Zobelli</surname>
              </persName>
              <email type="md5">12db94e7a4f1ed2b1938254fdd9bb12c</email>
              <email type="domain">u-psud.fr</email>
              <idno type="idhal" notation="string">alberto-zobelli</idno>
              <idno type="idhal" notation="numeric">769015</idno>
              <idno type="halauthorid" notation="string">390470-769015</idno>
              <idno type="ORCID">https://orcid.org/0000-0001-6581-4353</idno>
              <idno type="IDREF">https://www.idref.fr/123314771</idno>
              <idno type="ARXIV">https://arxiv.org/a/zobelli_a_1</idno>
              <affiliation ref="#struct-1208201"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">D.</forename>
                <surname>Teillet-Billy</surname>
              </persName>
              <idno type="halauthorid">131767-0</idno>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">N.</forename>
                <surname>Rougeau</surname>
              </persName>
              <idno type="halauthorid">306586-0</idno>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">V.</forename>
                <surname>Sidis</surname>
              </persName>
              <idno type="halauthorid">131838-0</idno>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">P.R.</forename>
                <surname>Briddon</surname>
              </persName>
              <idno type="halauthorid">180362-0</idno>
            </author>
            <editor role="depositor">
              <persName>
                <forename>LPS</forename>
                <surname>Gestionnaire</surname>
              </persName>
              <email type="md5">892da8601da6d870e24ca8bf3ab08ad4</email>
              <email type="domain">u-psud.fr</email>
            </editor>
          </titleStmt>
          <editionStmt>
            <edition n="v1" type="current">
              <date type="whenSubmitted">2025-01-13 11:57:03</date>
              <date type="whenModified">2025-01-16 03:17:07</date>
              <date type="whenReleased">2025-01-13 11:57:03</date>
              <date type="whenProduced">2010</date>
              <ref type="externalLink" target="https://api.istex.fr/ark:/67375/VQC-3JPRKGRB-V/fulltext.pdf?sid=hal"/>
            </edition>
            <respStmt>
              <resp>contributor</resp>
              <name key="1048593">
                <persName>
                  <forename>LPS</forename>
                  <surname>Gestionnaire</surname>
                </persName>
                <email type="md5">892da8601da6d870e24ca8bf3ab08ad4</email>
                <email type="domain">u-psud.fr</email>
              </name>
            </respStmt>
          </editionStmt>
          <publicationStmt>
            <distributor>CCSD</distributor>
            <idno type="halId">hal-04883409</idno>
            <idno type="halUri">https://hal.science/hal-04883409</idno>
            <idno type="halBibtex">ivanovskaya:hal-04883409</idno>
            <idno type="halRefHtml">&lt;i&gt;The European Physical Journal B: Condensed Matter and Complex Systems&lt;/i&gt;, 2010, 76 (3), pp.481-486. &lt;a target="_blank" href="https://dx.doi.org/10.1140/epjb/e2010-00238-7"&gt;&amp;#x27E8;10.1140/epjb/e2010-00238-7&amp;#x27E9;&lt;/a&gt;</idno>
            <idno type="halRef">The European Physical Journal B: Condensed Matter and Complex Systems, 2010, 76 (3), pp.481-486. &amp;#x27E8;10.1140/epjb/e2010-00238-7&amp;#x27E9;</idno>
            <availability status="restricted"/>
          </publicationStmt>
          <seriesStmt>
            <idno type="stamp" n="CNRS">CNRS - Centre national de la recherche scientifique</idno>
            <idno type="stamp" n="UNIV-PSUD">Université Paris Sud - Paris XI</idno>
            <idno type="stamp" n="UNIV-PARIS-SACLAY">Université Paris-Saclay</idno>
            <idno type="stamp" n="UNIV-PSUD-SACLAY" corresp="UNIV-PARIS-SACLAY">Université Paris Sud pour Paris Saclay</idno>
            <idno type="stamp" n="GS-PHYSIQUE">Graduate School Physique</idno>
            <idno type="stamp" n="LPSO">Laboratoire de Physique des Solides d'Orsay</idno>
            <idno type="stamp" n="URP-LPS">Laboratoire de Psychologie Sociale : contextes et régulation</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">Hydrogen adsorption on graphene: A first principles study</title>
                <author role="aut">
                  <persName>
                    <forename type="first">V.V.</forename>
                    <surname>Ivanovskaya</surname>
                  </persName>
                  <idno type="halauthorid">3367664-0</idno>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">A.</forename>
                    <surname>Zobelli</surname>
                  </persName>
                  <email type="md5">12db94e7a4f1ed2b1938254fdd9bb12c</email>
                  <email type="domain">u-psud.fr</email>
                  <idno type="idhal" notation="string">alberto-zobelli</idno>
                  <idno type="idhal" notation="numeric">769015</idno>
                  <idno type="halauthorid" notation="string">390470-769015</idno>
                  <idno type="ORCID">https://orcid.org/0000-0001-6581-4353</idno>
                  <idno type="IDREF">https://www.idref.fr/123314771</idno>
                  <idno type="ARXIV">https://arxiv.org/a/zobelli_a_1</idno>
                  <affiliation ref="#struct-1208201"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">D.</forename>
                    <surname>Teillet-Billy</surname>
                  </persName>
                  <idno type="halauthorid">131767-0</idno>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">N.</forename>
                    <surname>Rougeau</surname>
                  </persName>
                  <idno type="halauthorid">306586-0</idno>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">V.</forename>
                    <surname>Sidis</surname>
                  </persName>
                  <idno type="halauthorid">131838-0</idno>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">P.R.</forename>
                    <surname>Briddon</surname>
                  </persName>
                  <idno type="halauthorid">180362-0</idno>
                </author>
              </analytic>
              <monogr>
                <idno type="halJournalId" status="VALID">13280</idno>
                <idno type="issn">1434-6028</idno>
                <idno type="eissn">1434-6036</idno>
                <title level="j">The European Physical Journal B: Condensed Matter and Complex Systems</title>
                <imprint>
                  <publisher>Springer-Verlag</publisher>
                  <biblScope unit="volume">76</biblScope>
                  <biblScope unit="issue">3</biblScope>
                  <biblScope unit="pp">481-486</biblScope>
                  <date type="datePub">2010</date>
                </imprint>
              </monogr>
              <idno type="doi">10.1140/epjb/e2010-00238-7</idno>
            </biblStruct>
          </sourceDesc>
          <profileDesc>
            <langUsage>
              <language ident="en">English</language>
            </langUsage>
            <textClass>
              <keywords scheme="author">
                <term xml:lang="en">System size</term>
                <term xml:lang="en">Chemisorption</term>
                <term xml:lang="en">Desorption</term>
                <term xml:lang="en">Gas adsorption</term>
                <term xml:lang="en">Graphene</term>
                <term xml:lang="en">Hydrogen</term>
                <term xml:lang="en">Hydrogenation</term>
                <term xml:lang="en">Ab initio study</term>
                <term xml:lang="en">Atoms</term>
                <term xml:lang="en">Adsorption process</term>
                <term xml:lang="en">Surface curvatures</term>
                <term xml:lang="en">Substrate relaxation</term>
                <term xml:lang="en">Structural change</term>
                <term xml:lang="en">Re-hybridization</term>
                <term xml:lang="en">Optimization techniques</term>
                <term xml:lang="en">Hydrogen chemisorption</term>
                <term xml:lang="en">Hydrogen adsorption</term>
                <term xml:lang="en">First-principles study</term>
                <term xml:lang="en">Carbon atoms</term>
                <term xml:lang="en">Atomic hydrogen</term>
              </keywords>
              <classCode scheme="halDomain" n="phys.cond.cm-ms">Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]</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>We present a systematic ab initio study of atomic hydrogen adsorption on graphene. The characteristics of the adsorption process are discussed in relation with the hydrogenation coverage. For systems with high coverage, the resultant strain due to substrate relaxation strongly affects H atom chemisorption. This leads to local structural changes that have not been pointed out to date, namely localized surface curvature. We demonstrate that the hydrogen chemisorption energy barrier is independent of the optimization technique and system size, being associated with the relaxation and rehybridization of the sole adsorbent carbon atom. On the other hand, the H desorption barrier is very sensitive to a correct structural relaxation and is also dependent on the degree of system hydrogenation.</p>
            </abstract>
          </profileDesc>
        </biblFull>
      </listBibl>
    </body>
    <back>
      <listOrg type="structures">
        <org type="researchteam" xml:id="struct-1208201" status="OLD">
          <orgName>Laboratoire de Physique des Solides - STEM</orgName>
          <orgName type="acronym">LPS</orgName>
          <date type="end">2019-12-31</date>
          <desc>
            <address>
              <addrLine>Bat. 510 91405 Orsay cedex</addrLine>
              <country key="FR"/>
            </address>
          </desc>
          <listRelation>
            <relation active="#struct-134" type="direct"/>
            <relation active="#struct-92966" type="indirect"/>
            <relation name="UMR8502" active="#struct-441569" type="indirect"/>
          </listRelation>
        </org>
        <org type="laboratory" xml:id="struct-134" status="OLD">
          <orgName>Laboratoire de Physique des Solides</orgName>
          <orgName type="acronym">LPS</orgName>
          <date type="end">2019-12-31</date>
          <desc>
            <address>
              <addrLine>Bat. 510 91405 Orsay cedex</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.lps.u-psud.fr/</ref>
          </desc>
          <listRelation>
            <relation active="#struct-92966" type="direct"/>
            <relation name="UMR8502" active="#struct-441569" type="direct"/>
          </listRelation>
        </org>
        <org type="institution" xml:id="struct-92966" status="OLD">
          <idno type="ROR">https://ror.org/028rypz17</idno>
          <orgName>Université Paris-Sud - Paris 11</orgName>
          <orgName type="acronym">UP11</orgName>
          <date type="end">2019-12-31</date>
          <desc>
            <address>
              <addrLine>Bâtiment 300 - 91405 Orsay cedex</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.u-psud.fr/</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>
      </listOrg>
    </back>
  </text>
</TEI>