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Computational Electrochemistry. Voltages of Lithium-Ion Battery Cathodes.
- Source :
-
Journal of Physical Chemistry B . Mar2016, Vol. 120 Issue 8, p1437-1439. 3p. - Publication Year :
- 2016
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 15206106
- Volume :
- 120
- Issue :
- 8
- Database :
- Academic Search Index
- Journal :
- Journal of Physical Chemistry B
- Publication Type :
- Academic Journal
- Accession number :
- 114319688
- Full Text :
- https://doi.org/10.1021/acs.jpcb.5b03356