Desolvation and decomposition of metal (Mn, Co and Ni)-ethylene carbonate complexes: Relevance to battery performance

Young Kyu Han; Keonjoon Lee; Sunwoo Kang; Yun Suk Huh; Hochun Lee

doi:10.1016/j.commatsci.2013.09.017

Desolvation and decomposition of metal (Mn, Co and Ni)-ethylene carbonate complexes: Relevance to battery performance

Young Kyu Han
, Keonjoon Lee
, Sunwoo Kang
, Yun Suk Huh
, Hochun Lee

Department of Energy and Materials Engineering

Dongguk University
Korea Basic Science Institute
Inha University
Daegu Gyeongbuk Institute of Science and Technology

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

11 Scopus citations

Abstract

Dissolved metal ions (Mn²⁺, Co²⁺, and Ni ²⁺) present in the electrolyte are known to deteriorate the performance of the lithium-ion batteries (LIBs). In this study, ethylene carbonate (EC)-solvated M²⁺ and M (where M = Mn, Co, and Ni) species are examined by first-principles calculations in order to understand the detrimental impact of metal ions on LIB performance. Our calculations indicate that (1) the Mn²⁺ ion is the most easily desolvated (Mn²⁺ > Co²⁺ > Ni²⁺) and deposited at the anode surface; and (2) the Mn element more readily causes a cathodic decomposition of EC via metal-to-solvent electron transfer (Mn > Co ∼ Ni).

Original language	English
Pages (from-to)	548-550
Number of pages	3
Journal	Computational Materials Science
Volume	81
DOIs	https://doi.org/10.1016/j.commatsci.2013.09.017
State	Published - 2014

UN SDGs

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

SDG 7 Affordable and Clean Energy

Keywords

Density functional calculation
Desolvation
Electrolyte
Electron transfer
Ethylene carbonate
Lithium-ion battery

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10.1016/j.commatsci.2013.09.017

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title = "Desolvation and decomposition of metal (Mn, Co and Ni)-ethylene carbonate complexes: Relevance to battery performance",

abstract = "Dissolved metal ions (Mn2+, Co2+, and Ni 2+) present in the electrolyte are known to deteriorate the performance of the lithium-ion batteries (LIBs). In this study, ethylene carbonate (EC)-solvated M2+ and M (where M = Mn, Co, and Ni) species are examined by first-principles calculations in order to understand the detrimental impact of metal ions on LIB performance. Our calculations indicate that (1) the Mn2+ ion is the most easily desolvated (Mn2+ > Co2+ > Ni2+) and deposited at the anode surface; and (2) the Mn element more readily causes a cathodic decomposition of EC via metal-to-solvent electron transfer (Mn > Co ∼ Ni).",

keywords = "Density functional calculation, Desolvation, Electrolyte, Electron transfer, Ethylene carbonate, Lithium-ion battery",

author = "Han, \{Young Kyu\} and Keonjoon Lee and Sunwoo Kang and Huh, \{Yun Suk\} and Hochun Lee",

year = "2014",

doi = "10.1016/j.commatsci.2013.09.017",

language = "English",

volume = "81",

pages = "548--550",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Desolvation and decomposition of metal (Mn, Co and Ni)-ethylene carbonate complexes

T2 - Relevance to battery performance

AU - Han, Young Kyu

AU - Lee, Keonjoon

AU - Kang, Sunwoo

AU - Huh, Yun Suk

AU - Lee, Hochun

PY - 2014

Y1 - 2014

N2 - Dissolved metal ions (Mn2+, Co2+, and Ni 2+) present in the electrolyte are known to deteriorate the performance of the lithium-ion batteries (LIBs). In this study, ethylene carbonate (EC)-solvated M2+ and M (where M = Mn, Co, and Ni) species are examined by first-principles calculations in order to understand the detrimental impact of metal ions on LIB performance. Our calculations indicate that (1) the Mn2+ ion is the most easily desolvated (Mn2+ > Co2+ > Ni2+) and deposited at the anode surface; and (2) the Mn element more readily causes a cathodic decomposition of EC via metal-to-solvent electron transfer (Mn > Co ∼ Ni).

AB - Dissolved metal ions (Mn2+, Co2+, and Ni 2+) present in the electrolyte are known to deteriorate the performance of the lithium-ion batteries (LIBs). In this study, ethylene carbonate (EC)-solvated M2+ and M (where M = Mn, Co, and Ni) species are examined by first-principles calculations in order to understand the detrimental impact of metal ions on LIB performance. Our calculations indicate that (1) the Mn2+ ion is the most easily desolvated (Mn2+ > Co2+ > Ni2+) and deposited at the anode surface; and (2) the Mn element more readily causes a cathodic decomposition of EC via metal-to-solvent electron transfer (Mn > Co ∼ Ni).

KW - Density functional calculation

KW - Desolvation

KW - Electrolyte

KW - Electron transfer

KW - Ethylene carbonate

KW - Lithium-ion battery

UR - https://www.scopus.com/pages/publications/84888287795

U2 - 10.1016/j.commatsci.2013.09.017

DO - 10.1016/j.commatsci.2013.09.017

M3 - Article

AN - SCOPUS:84888287795

SN - 0927-0256

VL - 81

SP - 548

EP - 550

JO - Computational Materials Science

JF - Computational Materials Science

ER -

Desolvation and decomposition of metal (Mn, Co and Ni)-ethylene carbonate complexes: Relevance to battery performance

Abstract

UN SDGs

Keywords

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