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dc.contributor.authorZhang, Pzh_CN
dc.contributor.authorHu, CHzh_CN
dc.contributor.authorWu, SQzh_CN
dc.contributor.authorZhu, ZZzh_CN
dc.contributor.authorYang, Yzh_CN
dc.contributor.author杨勇zh_CN
dc.contributor.author吴顺青zh_CN
dc.contributor.author朱梓忠zh_CN
dc.date.accessioned2013-12-12T02:12:36Z
dc.date.available2013-12-12T02:12:36Z
dc.date.issued2012zh_CN
dc.identifier.citationPhysical Chemistry Chemical Physics,14(20):7346-7351zh_CN
dc.identifier.issn1463-9076zh_CN
dc.identifier.otherWOS:000303444000019zh_CN
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/62290
dc.descriptionNational Basic Research Program of China (973 program) [2007CB209702, 2011CB935903]; National Natural Science Foundation of China [11004165]zh_CN
dc.description.abstractStructural properties, thermodynamic stability and delithiation process for Li2FeSiO4 polymorphs are investigated by using density functional theory (DFT) within the DFT + U framework. Three Li2FeSiO4 polymorphs crystallizing in space group Pmn2(1), P2(1)/n, and Pmnb have been considered. The investigations demonstrate that the strong Si-O bonds remain almost unchanged during the lithiation-delithiation process for all the polymorphs, which contribute significantly to the structural stability. On the other hand, the differences in local environment around FeO4 tetrahedra will be translated into varying degrees of distortion, which shows a significant influence on the structural stability and average voltages. The average voltages obtained here are in good agreement with the experimental values. Furthermore, the possibility of extracting more than one lithium ions per formula unit from Li2FeSiO4 of P2(1)/n is also discussed.zh_CN
dc.language.isoen_USzh_CN
dc.source.urihttp://dx.doi.org/10.1039/c2cp40811bzh_CN
dc.subjectBATTERY CATHODE MATERIALzh_CN
dc.subjectAUGMENTED-WAVE METHODzh_CN
dc.subjectAB-INITIOzh_CN
dc.subjectELECTROCHEMICAL PROPERTIESzh_CN
dc.subjectLITHIUM INTERCALATIONzh_CN
dc.subjectION BATTERIESzh_CN
dc.subjectLI2MSIO4 Mzh_CN
dc.subjectMNzh_CN
dc.subjectFEzh_CN
dc.subjectCOzh_CN
dc.titleStructural properties and energetics of Li2FeSiO4 polymorphs and their delithiated products from first-principleszh_CN
dc.typeArticlezh_CN


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