TY - JOUR
T1 - Computational Electrochemistry. Voltages of Lithium-Ion Battery Cathodes
AU - Wang, Bo
AU - Luo, Sijie
AU - Truhlar, Donald G.
N1 - Publisher Copyright:
© 2015 American Chemical Society.
PY - 2016/3/3
Y1 - 2016/3/3
N2 - 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. (Figure Presented).
AB - 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. (Figure Presented).
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U2 - 10.1021/acs.jpcb.5b03356
DO - 10.1021/acs.jpcb.5b03356
M3 - Article
C2 - 26046813
AN - SCOPUS:84959900861
SN - 1520-6106
VL - 120
SP - 1437
EP - 1439
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 8
ER -