<?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>0123-3033</journal-id>
<journal-title><![CDATA[Ingeniería y competitividad]]></journal-title>
<abbrev-journal-title><![CDATA[Ing. compet.]]></abbrev-journal-title>
<issn>0123-3033</issn>
<publisher>
<publisher-name><![CDATA[Facultad de Ingeniería, Universidad del Valle]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S0123-30332018000100083</article-id>
<article-id pub-id-type="doi">10.25100/iyc.v20i1.6040</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[DFT computational study of the tetragonal (P4/nmm) WO 3 (001) Surface]]></article-title>
<article-title xml:lang="es"><![CDATA[Estudio computacional por DFT de la superficie (001) de WO 3 tetragonal (P4 / nmm)]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Loaiza-Orduz]]></surname>
<given-names><![CDATA[Álvaro]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Araujo-López]]></surname>
<given-names><![CDATA[Eduard]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Urresta]]></surname>
<given-names><![CDATA[Julian D.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Llano-Restrepo]]></surname>
<given-names><![CDATA[Mario]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad del Valle Facultad de Ciencias Naturales y Exactas Departamento de Química]]></institution>
<addr-line><![CDATA[Cali ]]></addr-line>
<country>Colombia</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Universidad del Valle Facultad de Ingeniería Escuela de Ingeniería Química]]></institution>
<addr-line><![CDATA[Cali ]]></addr-line>
<country>Colombia</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>06</month>
<year>2018</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>06</month>
<year>2018</year>
</pub-date>
<volume>20</volume>
<numero>1</numero>
<fpage>83</fpage>
<lpage>94</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_arttext&amp;pid=S0123-30332018000100083&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_abstract&amp;pid=S0123-30332018000100083&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_pdf&amp;pid=S0123-30332018000100083&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract Tetragonal WO3 is important for catalytic reactions such as the hydration of ethylene, which is an alternative choice to ethanol production by fermentation. However, very little is known about the structural and electronic properties of the tetragonal WO3 surfaces with possible catalytic activity. In this work, the WO3 (001) surface was characterized by means of density-functional-theory computer simulations. The crystal unit cell parameters and the corresponding angles and bond distances were determined, and the density of states (DOS) for the bulk was calculated. The band gap turned out to be 0.6 eV. Two (001) surface models were generated, one without oxygen atoms at the surface (model I) and the other with only one oxygen atom at the surface (model II). For both models, four converged layers of atoms and a vacuum of 14 Å between neighboring slabs were used for the calculations. Values of 135.01 and 40.55 meV/ Å2 for the surface energies of models I and II, respectively, were obtained, showing that model II is more likely to represent the WO3 catalyst. The density of states (DOS) was calculated for each surface model, and both of them exhibited an energy gap close to zero.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen El WO3 tetragonal tiene importancia en reacciones catalíticas tales como la hidratación del etileno, que es una alternativa a la obtención de etanol por fermentación. Sin embargo, muy poco se conoce acerca de la estructura y propiedades electrónicas de la superficie de WO3 tetragonal con posible actividad catalítica. En este trabajo, se caracterizó la superficie WO3 (001) mediante simulaciones computacionales utilizando la teoría del funcional de densidad. Se determinaron los parámetros de la celda unitaria y los correspondientes ángulos y distancias de enlace, y se calculó la densidad de estados (DOS) en volumen obteniéndose un valor para el ancho de banda de 0.6 eV. Se generaron dos modelos de superficie en la dirección (001) del volumen, uno sin átomos de oxígeno en la superficie (modelo I) y otro con un solo átomo de oxígeno en la superficie (modelo II). Para ambos modelos se usaron en los cálculos cuatro capas de átomos y un vacío de 14 Å entre losas vecinas. Se obtuvieron valores de 135.01 y 40.55 meV/ Å2 para las energías superficiales de los modelos I y II respectivamente, mostrando que el modelo II tiene asociada una mayor probabilidad de representar al catalizador de WO3. Se calculó la densidad de estados de ambos modelos, observándose un ancho de banda cercano a cero.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[DFT]]></kwd>
<kwd lng="en"><![CDATA[DOS]]></kwd>
<kwd lng="en"><![CDATA[(001) surface]]></kwd>
<kwd lng="en"><![CDATA[structural optimization]]></kwd>
<kwd lng="en"><![CDATA[tetragonal WO3]]></kwd>
<kwd lng="es"><![CDATA[DFT]]></kwd>
<kwd lng="es"><![CDATA[DOS]]></kwd>
<kwd lng="es"><![CDATA[optimización estructural]]></kwd>
<kwd lng="es"><![CDATA[superficie (001)]]></kwd>
<kwd lng="es"><![CDATA[WO3 tetragonal]]></kwd>
</kwd-group>
</article-meta>
</front><back>
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