TY - JOUR
T1 - Understanding the characteristics of high-voltage additives in Li-ion batteries
T2 - Solvent effects
AU - Han, Young Kyu
AU - Jung, Jaehoon
AU - Yu, Sunghoon
AU - Lee, Hochun
PY - 2009/2/15
Y1 - 2009/2/15
N2 - Calculations are made of the ionization potential (IP) and the oxidation potential (Eox) values of 108 organic molecules that are potential electrolyte additives for the overcharge protection of lithium-ion batteries (LIBs). The calculated Eox values are in close agreement with the experimental ones, where the root-mean-square deviation is 0.08 V and the maximum deviation is 0.15 V. The molecules exhibiting high Eox (>4.5 V) show one of the following two features: (1) IP > 7.70 eV or (2) IP < 7.70 eV with a relatively large molecule size. Consideration of bulk solvent effects, in particular the electrostatic attraction between solute and solvent, is crucial in determining Eox. Considering its accuracy and reliability, the density functional calculation is recommended as a useful tool for screening electrolyte additives for LIBs.
AB - Calculations are made of the ionization potential (IP) and the oxidation potential (Eox) values of 108 organic molecules that are potential electrolyte additives for the overcharge protection of lithium-ion batteries (LIBs). The calculated Eox values are in close agreement with the experimental ones, where the root-mean-square deviation is 0.08 V and the maximum deviation is 0.15 V. The molecules exhibiting high Eox (>4.5 V) show one of the following two features: (1) IP > 7.70 eV or (2) IP < 7.70 eV with a relatively large molecule size. Consideration of bulk solvent effects, in particular the electrostatic attraction between solute and solvent, is crucial in determining Eox. Considering its accuracy and reliability, the density functional calculation is recommended as a useful tool for screening electrolyte additives for LIBs.
KW - Density functional theory
KW - Electrolyte additive
KW - Ionization potential
KW - Lithium-ion battery
KW - Overcharge protection
KW - Oxidation potential
UR - http://www.scopus.com/inward/record.url?scp=58649113616&partnerID=8YFLogxK
U2 - 10.1016/j.jpowsour.2008.10.137
DO - 10.1016/j.jpowsour.2008.10.137
M3 - Article
AN - SCOPUS:58649113616
SN - 0378-7753
VL - 187
SP - 581
EP - 585
JO - Journal of Power Sources
JF - Journal of Power Sources
IS - 2
ER -
