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dc.contributor.authorLozano, A.
dc.contributor.authorEscribano, B.
dc.contributor.authorAkhmatskaya, E. 
dc.contributor.authorCarrasco, J.
dc.dateinfo:eu-repo/date/embargoEnd/2018-03-17en_US
dc.date.accessioned2017-03-25T14:23:16Z
dc.date.available2017-03-25T14:23:16Z
dc.date.issued2017-01-01
dc.identifier.issn1463-9084
dc.identifier.urihttp://hdl.handle.net/20.500.11824/654
dc.description.abstractComputational-driven materials discovery requires efficient and accurate methods. Density functional theory (DFT) meets these two requirements for many classes of materials. However, DFT-based methods have limitations. One significant shortcoming is the inadequate treatment of weak van der Waals (vdW) interactions, which are crucial for layered materials. Here we assess the performance of various vdW-inclusive DFT approaches for predicting the structure and voltage of layered electroactive materials for Li-ion batteries, considering a set of 20 different compounds. We find that the so-called optB86b-vdW density functional improves the agreement with experimental data, closely followed by the latest generation of dispersion correction methods. These approaches yield average relative errors for the structural parameters smaller than 3 %. The average deviations for redox potentials are below 0.15 V. Looking ahead, this study identifies accurate methods for Li-ion vdW bound systems, providing enhanced predictive power to DFT-assisted design for developing new types of electroactive materials in general.en_US
dc.description.sponsorshipMINECO MTM2013-46553-C3-1-P MINECO ENE2016-81020-Ren_US
dc.formatapplication/pdfen_US
dc.language.isoengen_US
dc.rightsReconocimiento-NoComercial-CompartirIgual 3.0 Españaen_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/es/en_US
dc.subjectDFTen_US
dc.subjectvdW functionalsen_US
dc.subjectelectroactive materialsen_US
dc.titleAssessment of van der Waals inclusive density functional theory methods for layered electroactive materialsen_US
dc.typeinfo:eu-repo/semantics/articleen_US
dc.identifier.doi10.1039/c7cp00284j
dc.relation.publisherversionhttp://dx.doi.org/10.1039/c7cp00284j
dc.relation.projectIDES/1PE/SEV-2013-0323en_US
dc.relation.projectIDEUS/BERC/BERC.2014-2017en_US
dc.rights.accessRightsinfo:eu-repo/semantics/embargoedAccessen_US
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersionen_US
dc.journal.titlePhysical Chemistry Chemical Physicsen_US


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Reconocimiento-NoComercial-CompartirIgual 3.0 España
Except where otherwise noted, this item's license is described as Reconocimiento-NoComercial-CompartirIgual 3.0 España