Low Li+ binding affinity: An important characteristic for additives to form solid electrolyte interphases in Li-ion batteries

Min Hee Park; Yoon Sup Lee; Hochun Lee; Young Kyu Han

doi:10.1016/j.jpowsour.2011.01.106

Low Li⁺ binding affinity: An important characteristic for additives to form solid electrolyte interphases in Li-ion batteries

Min Hee Park
, Yoon Sup Lee
, Hochun Lee
, Young Kyu Han

Department of Energy and Science and Engineering

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

70 Scopus citations

Abstract

Calculations are made of the lowest unoccupied molecular orbital (LUMO), chemical hardness (η), dipole moment (μ), and binding energy with a Li⁺ ion for 32 organic molecules that are electrolyte additives for solid electrolyte interphase (SEI) formation in lithium-ion batteries (LIBs). The results confirm that both the LUMO and η values are critical indicators of suitable SEI formation. The μ values of the additives are generally smaller than those of widely used solvents in LIBs. It is found that a low Li-ion binding affinity may be an important characteristic for SEI-forming additives. Li⁺ binding affinity is proposed as a factor in the computational screening process used to obtain promising additives.

Original language	English
Pages (from-to)	5109-5114
Number of pages	6
Journal	Journal of Power Sources
Volume	196
Issue number	11
DOIs	https://doi.org/10.1016/j.jpowsour.2011.01.106
State	Published - 1 Jun 2011

Bibliographical note

Funding Information:
The work was supported by the National Research Foundation of Korea Grant funded by the Korean Government (MEST) ( NRF-2010-C1AAA001-0029018 ), and by Research Fund, Kumoh National Institute of Technology to H. Lee. The research at KAIST is supported by the EEWS program of KAIST and the National Research Foundation of Korea Grant funded by the Korean Government ( 2009-0076263 and 2010-0001632 ).

Keywords

Binding affinity
Density functional theory
Electrolyte additive
Lithium-ion battery
Solid electrolyte interphase

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

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10.1016/j.jpowsour.2011.01.106

Cite this

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title = "Low Li+ binding affinity: An important characteristic for additives to form solid electrolyte interphases in Li-ion batteries",

abstract = "Calculations are made of the lowest unoccupied molecular orbital (LUMO), chemical hardness (η), dipole moment (μ), and binding energy with a Li+ ion for 32 organic molecules that are electrolyte additives for solid electrolyte interphase (SEI) formation in lithium-ion batteries (LIBs). The results confirm that both the LUMO and η values are critical indicators of suitable SEI formation. The μ values of the additives are generally smaller than those of widely used solvents in LIBs. It is found that a low Li-ion binding affinity may be an important characteristic for SEI-forming additives. Li+ binding affinity is proposed as a factor in the computational screening process used to obtain promising additives.",

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author = "Park, \{Min Hee\} and Lee, \{Yoon Sup\} and Hochun Lee and Han, \{Young Kyu\}",

note = "Funding Information: The work was supported by the National Research Foundation of Korea Grant funded by the Korean Government (MEST) ( NRF-2010-C1AAA001-0029018 ), and by Research Fund, Kumoh National Institute of Technology to H. Lee. The research at KAIST is supported by the EEWS program of KAIST and the National Research Foundation of Korea Grant funded by the Korean Government ( 2009-0076263 and 2010-0001632 ). ",

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AU - Park, Min Hee

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AU - Lee, Hochun

AU - Han, Young Kyu

N1 - Funding Information: The work was supported by the National Research Foundation of Korea Grant funded by the Korean Government (MEST) ( NRF-2010-C1AAA001-0029018 ), and by Research Fund, Kumoh National Institute of Technology to H. Lee. The research at KAIST is supported by the EEWS program of KAIST and the National Research Foundation of Korea Grant funded by the Korean Government ( 2009-0076263 and 2010-0001632 ).

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N2 - Calculations are made of the lowest unoccupied molecular orbital (LUMO), chemical hardness (η), dipole moment (μ), and binding energy with a Li+ ion for 32 organic molecules that are electrolyte additives for solid electrolyte interphase (SEI) formation in lithium-ion batteries (LIBs). The results confirm that both the LUMO and η values are critical indicators of suitable SEI formation. The μ values of the additives are generally smaller than those of widely used solvents in LIBs. It is found that a low Li-ion binding affinity may be an important characteristic for SEI-forming additives. Li+ binding affinity is proposed as a factor in the computational screening process used to obtain promising additives.

AB - Calculations are made of the lowest unoccupied molecular orbital (LUMO), chemical hardness (η), dipole moment (μ), and binding energy with a Li+ ion for 32 organic molecules that are electrolyte additives for solid electrolyte interphase (SEI) formation in lithium-ion batteries (LIBs). The results confirm that both the LUMO and η values are critical indicators of suitable SEI formation. The μ values of the additives are generally smaller than those of widely used solvents in LIBs. It is found that a low Li-ion binding affinity may be an important characteristic for SEI-forming additives. Li+ binding affinity is proposed as a factor in the computational screening process used to obtain promising additives.

KW - Binding affinity

KW - Density functional theory

KW - Electrolyte additive

KW - Lithium-ion battery

KW - Solid electrolyte interphase

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