<?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>2224-5421</journal-id>
<journal-title><![CDATA[Revista Cubana de Química]]></journal-title>
<abbrev-journal-title><![CDATA[Rev Cub Quim]]></abbrev-journal-title>
<issn>2224-5421</issn>
<publisher>
<publisher-name><![CDATA[Ediciones UO, Universidad de Oriente]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S2224-54212022000300545</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Theoretical predictions of doping strategies improving the transport properties of Li2SnO3]]></article-title>
<article-title xml:lang="es"><![CDATA[Predicciones teóricas de estrategias de dopaje para mejorar las propiedades de transporte del Li2SnO3]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Mut-Benítez]]></surname>
<given-names><![CDATA[Rafael Francisco]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Soto]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Tho-Nguyen]]></surname>
<given-names><![CDATA[Minh]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Zulueta]]></surname>
<given-names><![CDATA[Yohandys A.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad de Oriente Facultad de Ciencias Naturales y Exactas Departamento de Física Aplicada]]></institution>
<addr-line><![CDATA[Santiago de Cuba ]]></addr-line>
<country>Cuba</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Universidad de Oriente Facultad de Ciencias Naturales y Exactas Departamento de Matemática]]></institution>
<addr-line><![CDATA[Santiago de Cuba ]]></addr-line>
<country>Cuba</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Institute for Computational Science and Technology (ICST), Ho Chi Minh City  ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Vietnam</country>
</aff>
<aff id="Af4">
<institution><![CDATA[,Universidad de Oriente Facultad de Ciencias Naturales y Exactas Departamento de Física]]></institution>
<addr-line><![CDATA[Santiago de Cuba ]]></addr-line>
<country>Cuba</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>12</month>
<year>2022</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>12</month>
<year>2022</year>
</pub-date>
<volume>34</volume>
<numero>3</numero>
<fpage>545</fpage>
<lpage>557</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_arttext&amp;pid=S2224-54212022000300545&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_abstract&amp;pid=S2224-54212022000300545&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_pdf&amp;pid=S2224-54212022000300545&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[ABSTRACT Nowadays, one of the primary worldwide challenges is the replacement of conventional fossil fuels by different renewable energy sources. The search for suitable solutions is getting more urgent in view of the severe consequences of the climate change the distribution of energy resources. Lithium stannate (Li2SnO3) is one of the battery material used as electrode and inorganic solid electrolyte. In this work, advanced atomistic simulations were performend to disclose the defect energetics behavior and large scale transport properties of pristine and metal doped Li2SnO3. The results of defect energetics computations show that divalent dopants occupies the Li site, leading to Li vacancy formation is a viable incorporation mechanism. In contrast, trivalent dopants have a strong energetic preference for doping at the Sn site, with charge compensation from Li interstitial formation. The results of molecular dynamics simulations disclose improvements of transport properties of Li2SnO3 upon doping strategies are observed.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[RESUMEN Actualmente, una de las prioridades globales es el reemplazo del uso de combustibles fósiles por fuentes de energía renovables. La búsqueda de soluciones viables se está convirtiendo en un problema urgente, teniendo en cuenta el cambio climático y la actual distribución de fuentes de energía. El estannato de litio (Li2SnO3) es uno de los materiales usados en baterías de litio como electrodo o electrolito inorgánico. En este trabajo se emplean simulaciones atomísticas avanzadas para estudiar el efecto del dopaje con metales sobre las propiedades de transporte y la formación de defectos. Los resultados muestran que los dopantes divalentes, al ocupar los sitios del Li, crean sitios adiciones de vacancias de Li. Los dopantes trivalentes prefieren ocupar los sitios del Sn, creando ocupación de Li en los intersticios. Los resultados de las simulaciones, empleando dinámica molecular, muestran las estrategias de dopaje para mejorar las propiedades de transporte del Li2SnO3.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Li2SnO3]]></kwd>
<kwd lng="en"><![CDATA[Li-ion battery]]></kwd>
<kwd lng="en"><![CDATA[alkali-ion battery]]></kwd>
<kwd lng="en"><![CDATA[atomistic simulations]]></kwd>
<kwd lng="en"><![CDATA[Li-ion migration]]></kwd>
<kwd lng="es"><![CDATA[Li2SnO3]]></kwd>
<kwd lng="es"><![CDATA[batería de ion Li]]></kwd>
<kwd lng="es"><![CDATA[batería alcalina]]></kwd>
<kwd lng="es"><![CDATA[simulaciones atomísticas]]></kwd>
<kwd lng="es"><![CDATA[migración de Li]]></kwd>
</kwd-group>
</article-meta>
</front><back>
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