<?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>S1870-249X2016000400218</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Photocatalytic Degradation of Methylene Blue with ZnO Nanoparticles; a Joint Experimental and Theoretical Study]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Irani]]></surname>
<given-names><![CDATA[Mehdi]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Mohammadi]]></surname>
<given-names><![CDATA[Tahereh]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Mohebbi]]></surname>
<given-names><![CDATA[Sajjad]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,University of Kurdistan Department of Chemistry ]]></institution>
<addr-line><![CDATA[Sanandaj ]]></addr-line>
<country>Iran</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>12</month>
<year>2016</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>12</month>
<year>2016</year>
</pub-date>
<volume>60</volume>
<numero>4</numero>
<fpage>218</fpage>
<lpage>225</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2016000400218&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2016000400218&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2016000400218&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract: The present work focuses on the photocatalytic degradation and adsorption properties of Methylene Blue (MB) on ZnO nanoparticles from experimental and theoretical points of view. The photoreaction is carried out in a Pyrex photoreactor, equipped with a Krypton lamp. The kinetics of the degradation is explained in terms of Langmuir-Hinshelwood kinetic model. The results show that the pseudo-first-order equation is the model that gives the best fit to the experimental data. The value of the adsorption equilibrium constant is calculated as 0.128 L mg-1. The quantum mechanical cluster approach is used to model the adsorption of MB on the ZnO (0001) facet. Geometrical optimizations and vibrational analysis are performed using density functional theory methods. The calculations show a negative charge transfer from the substrate to the photocatalyst. The calculated value of the adsorption energy is in the range of chemical adsorption energies.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen: El presente trabajo consiste en una aproximación teórica y experimental al estudio de la adsorción y degradación foto catalítica del azul de metileno sobre nanopartículas de ZnO. La foto reacción se lleva a cabo en un foto reactor de Pírex equipado con una lámpara de Kriptón. La cinética de la degradación es interpretada en términos del modelo cinético de Langmuir-Hinshelwood. Los resultados experimentales se ajustan mejor a un modelo de seudo primer orden. El valor de la constante de equilibrio se calcula en 0.128 L mg-1. Se utiliza el método mecano cuántico de clúster para modelar la adsorción de azul de metileno sobre la faceta (0001) del ZnO. Los cálculos muestran una transferencia de carga negativa del substrato hacia el foto catalizador. El valor de la energía de adsorción calculada está en el rango de energías esperado para la adsorción química.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Methylene Blue]]></kwd>
<kwd lng="en"><![CDATA[ZnO]]></kwd>
<kwd lng="en"><![CDATA[Photoreaction]]></kwd>
<kwd lng="en"><![CDATA[Langmuir-Hinshelwood]]></kwd>
<kwd lng="en"><![CDATA[DFT]]></kwd>
<kwd lng="es"><![CDATA[Azul de metileno]]></kwd>
<kwd lng="es"><![CDATA[ZnO]]></kwd>
<kwd lng="es"><![CDATA[foto reacción]]></kwd>
<kwd lng="es"><![CDATA[Langmuir-Hinshelwood]]></kwd>
<kwd lng="es"><![CDATA[DFT]]></kwd>
</kwd-group>
</article-meta>
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