Understanding the characteristics of high-voltage additives in Li-ion batteries: Solvent effects

Young Kyu Han; Jaehoon Jung; Sunghoon Yu; Hochun Lee

doi:10.1016/j.jpowsour.2008.10.137

Understanding the characteristics of high-voltage additives in Li-ion batteries: Solvent effects

Young Kyu Han
, Jaehoon Jung
, Sunghoon Yu
, Hochun Lee

Department of Energy and Materials Engineering

Research output: Contribution to journal › Article › peer-review

62 Scopus citations

Abstract

Calculations are made of the ionization potential (IP) and the oxidation potential (E_ox) values of 108 organic molecules that are potential electrolyte additives for the overcharge protection of lithium-ion batteries (LIBs). The calculated E_ox 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 E_ox (>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 E_ox. Considering its accuracy and reliability, the density functional calculation is recommended as a useful tool for screening electrolyte additives for LIBs.

Original language	English
Pages (from-to)	581-585
Number of pages	5
Journal	Journal of Power Sources
Volume	187
Issue number	2
DOIs	https://doi.org/10.1016/j.jpowsour.2008.10.137
State	Published - 15 Feb 2009

Keywords

Density functional theory
Electrolyte additive
Ionization potential
Lithium-ion battery
Overcharge protection
Oxidation potential

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.jpowsour.2008.10.137

Cite this

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title = "Understanding the characteristics of high-voltage additives in Li-ion batteries: Solvent effects",

abstract = "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.",

keywords = "Density functional theory, Electrolyte additive, Ionization potential, Lithium-ion battery, Overcharge protection, Oxidation potential",

author = "Han, \{Young Kyu\} and Jaehoon Jung and Sunghoon Yu and Hochun Lee",

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doi = "10.1016/j.jpowsour.2008.10.137",

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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 - https://www.scopus.com/pages/publications/58649113616

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 -

Understanding the characteristics of high-voltage additives in Li-ion batteries: Solvent effects

Abstract

Keywords

UN SDGs

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