title: Computational Electrochemistry. Voltages of Lithium-Ion Battery Cathodes.
abstract: Theoretical studies on the electrode materials in lithium-ion batteries provide information on the structural changes during the charging and discharging processes. In the present study, we tested the M06-L and N12 exchange-correlation functionals on some well-studied lithium-containing materials. These functionals, which have already shown good performance for a variety of databases, outperform the widely used PBE functional for reproducing the experimental structures and averaged intercalation potentials. It is especially noteworthy that the M06-L functional gives voltages as accurate as those provided by the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional, but with less computational cost.
authors.affiliation: Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota , 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431, United States.
authors.forename: Bo
authors.initials: B
authors.lastname: Wang
authors.affiliation: Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota , 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431, United States.
authors.forename: Sijie
authors.initials: S
authors.lastname: Luo
authors.affiliation: Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota , 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431, United States.
authors.forename: Donald G
authors.initials: DG
authors.lastname: Truhlar