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  <front>
    <journal-meta>
      <journal-title-group><journal-title>SET Proceedings</journal-title></journal-title-group>
      <issn pub-type="epub">2978-4387</issn>
      <publisher><publisher-name>Caravel Press</publisher-name></publisher>
    </journal-meta>
    <article-meta>
      <article-id pub-id-type="doi">10.65582/set.2008.105</article-id>
      <article-id pub-id-type="publisher-id">2008.105</article-id>
      <title-group><article-title>Computational study of defective graphenes dispersed with metal atoms for hydrogen storage</article-title></title-group>
    <contrib-group>
      <contrib contrib-type="author">
        <name><surname>Kim</surname><given-names>Gyubong</given-names></name>
        <xref ref-type="aff" rid="aff1"/>
      </contrib>
      <contrib contrib-type="author">
        <name><surname>Jhi</surname><given-names>Seung-Hoon</given-names></name>
        <xref ref-type="aff" rid="aff1"/>
        <email>jhish@postech.ac.kr</email>
      </contrib>
      <contrib contrib-type="author">
        <name><surname>Lim</surname><given-names>Seokho</given-names></name>
        <xref ref-type="aff" rid="aff2"/>
      </contrib>
      <contrib contrib-type="author">
        <name><surname>Park</surname><given-names>Noejung</given-names></name>
        <xref ref-type="aff" rid="aff2"/>
        <email>noejung@dankook.edu</email>
      </contrib>
      <aff id="aff1">Department of Physics, Pohang University of Science and Technology, Pohang, Korea</aff>
      <aff id="aff2">Department of Applied Physics, Dankook University, Yongin, Kyunggido, Korea</aff>
    </contrib-group>
      <pub-date publication-format="electronic" date-type="pub"><day>24</day><month>08</month><year>2008</year></pub-date>
      <volume>7</volume>
      <issue>1</issue>
      <isbn publication-format="electronic">978-1-995850-08-5</isbn>
      <fpage>804</fpage>
      <lpage>809</lpage>
      <self-uri xlink:href="https://caravelpress.com/proceedings/set/papers/2008.105"/>
      <history>
        <date date-type="received"><string-date>24 August 2008</string-date></date>
      </history>
      <permissions>
        <copyright-statement>© 2008 Copyright WSSET</copyright-statement>
        <copyright-year>2008</copyright-year>
      </permissions>
      <abstract><p>The dispersion of transition metals and alkaline earth metals on prisitine and defective graphenes is studied with the use of first principles calculations. The effect of vacancy on binding properties of metal atoms to the graphene and with hydrogen molecules is particularly investigated. It is found that pure carbon sp²-bonded surfaces are ineffective for holding metal atoms without clustering and thus for hydrogen adsorption. The vacancy defect is shown to enhance the metal binding energy and thus its dispersion and also improve the hydrogen adsorption, particularly for Ca. The hydrogen storage capacity is estimated from the maximal number of hydrogen molecules adsorbed on such metal atoms.</p></abstract>
      <kwd-group kwd-group-type="author">
        <kwd>hydrogen storage</kwd>
        <kwd>metal dispersion</kwd>
        <kwd>calculations</kwd>
      </kwd-group>
      <conference>
        <conf-date>24 to 27 August 2008</conf-date>
        <conf-name>7th International Conference on Sustainable Energy Technologies</conf-name>
        <conf-acronym>SET2008</conf-acronym>
        <conf-num>7</conf-num>
        <conf-loc>Seoul, Korea</conf-loc>
      </conference>
    </article-meta>
  </front>
  <body>
  </body>
  <back>
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</article>
