<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>1870-249X</journal-id>
<journal-title><![CDATA[Journal of the Mexican Chemical Society]]></journal-title>
<abbrev-journal-title><![CDATA[J. Mex. Chem. Soc]]></abbrev-journal-title>
<issn>1870-249X</issn>
<publisher>
<publisher-name><![CDATA[Sociedad Química de México A.C.]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S1870-249X2024000300455</article-id>
<article-id pub-id-type="doi">10.29356/jmcs.v68i3.2073</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[A DFT Study of the Hydrogen Storage Potentials and Properties of Ca, Fe, and Ti Deposited NaSi20 Fullerenes]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Yang]]></surname>
<given-names><![CDATA[Huixi]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Liu]]></surname>
<given-names><![CDATA[Bin]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Ren]]></surname>
<given-names><![CDATA[Hongjiang]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Xi&#8217;an Polytechnic University School of Environmental and Chemical Engineering Xi&#8217;an Key Laboratory of Textile Chemical Engineering Auxiliaries]]></institution>
<addr-line><![CDATA[Xi&#8217;an ]]></addr-line>
<country>China</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Xi&#8217;an University School of Chemical Engineering ]]></institution>
<addr-line><![CDATA[Xi&#8217;an ]]></addr-line>
<country>China</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>09</month>
<year>2024</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>09</month>
<year>2024</year>
</pub-date>
<volume>68</volume>
<numero>3</numero>
<fpage>455</fpage>
<lpage>468</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2024000300455&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2024000300455&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2024000300455&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract. In this work, the hydrogen storage materials of Ca, Fe, and Ti deposited NaSi20 clusters were investigated utilizing DFT methods (B3LYP and M06-2X) combined with the 6-311++G(d, p) basis set. The results show that Ca, Fe, and Ti atoms tend to bind with two adjacent Si atoms. The Ca@NaSi20, Fe@NaSi20, and Ti@NaSi20 can adsorb up to three, four, and six hydrogen molecules, respectively. The adsorption energy (E ads) per hydrogen molecule meets the United States Department of Energy (DOE) target for hydrogen storage materials for nH2-Ti@NaSi20 (n = 2-6) and nH2-Fe@NaSi20 (n = 1- 4), implying that NaSi20 fullerene could be a potentially suitable material for hydrogen storage.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen. Utilizando métodos de la DFT (B3LYP y M06-2X) combinados con las bases 6-311++G(d, p), en este trabajo se investigaron materiales para el almacenamiento de hidrógeno a base de Ca, Fe, y Ti depositados en cúmulos de NaSi20. Los resultados muestran que los átomos de Ca, Fe, y Ti tienden a unirse a dos átomos adyacentes de Si. Los cúmulos Ca@NaSi20, Fe@NaSi20, y Ti@NaSi20 pueden adsorber hasta tres, cuatro y seis moléculas de hidrógeno, respectivamente. Las energías de adsorción por molécula de hidrógeno (E ads) de nH2-Ti@NaSi20 (n = 2-6) y nH2-Fe@NaSi20 (n = 1- 4) cumplen con el objetivo del Departamento de Energía de los Estados Unidos (DOE) lo que implica que el fullereno NaSi20 puede ser un material potencialmente adecuado para el almacenamiento de hidrógeno.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[NaSi20 fullerenes]]></kwd>
<kwd lng="en"><![CDATA[DFT methods]]></kwd>
<kwd lng="en"><![CDATA[hydrogen storage]]></kwd>
<kwd lng="es"><![CDATA[NaSi20 fullerenos]]></kwd>
<kwd lng="es"><![CDATA[métodos de la DFT]]></kwd>
<kwd lng="es"><![CDATA[almacenamiento de hidrógeno]]></kwd>
</kwd-group>
</article-meta>
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