A quantum-chemical study of Li-Ni oxides as a cathode material for secondary lithium-ion batteries

Xi Bing He; Lu Qi; Yin Jie Wang; Xiang Yun Wang

A quantum-chemical study of Li-Ni oxides as a cathode material for secondary lithium-ion batteries

Xi Bing He^*, Lu Qi, Yin Jie Wang, Xiang Yun Wang

^*Corresponding author for this work

Peking University

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

3 Citations (Scopus)

Abstract

The Li-Ni oxides as a cathode material for secondary lithium-ion batteries is studied by using the Hartrre-Fock method for periodic systems. The average open-circuit voltage of LiC₆/LiNiO₂ battery is calculated and compared with that experimentally observed. Our calculations reveal that the negative electric charge donated by a Li atom after its intercalation in NiO₂ is mainly transferred to O. Only a small part (ca. 20%) is populated to Ni. Its influence on the Jahn-Teller effect is discussed. The possible migration pathways for Li⁺ ion in Li_0.5NIO ₂ crystal are studied. The shift of energy bands caused by Li intercalation is observed by comparison of the calculated density of states for NiO₂ and LiNiO₂, and is used for explanation of their electric conductivity.

Original language	English
Pages (from-to)	807-812
Number of pages	6
Journal	Chinese Journal of Inorganic Chemistry
Volume	19
Issue number	8
Publication status	Published - 1 Aug 2003
Externally published	Yes

Keywords

Energy bands
Lithium-nickel oxides
Migration
Open-circuit voltage
ab initio calculation

UN SDGs

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

Cite this

@article{7d67c21cd5934e73966decb3bb1d6ec8,

title = "A quantum-chemical study of Li-Ni oxides as a cathode material for secondary lithium-ion batteries",

abstract = "The Li-Ni oxides as a cathode material for secondary lithium-ion batteries is studied by using the Hartrre-Fock method for periodic systems. The average open-circuit voltage of LiC6/LiNiO2 battery is calculated and compared with that experimentally observed. Our calculations reveal that the negative electric charge donated by a Li atom after its intercalation in NiO2 is mainly transferred to O. Only a small part (ca. 20%) is populated to Ni. Its influence on the Jahn-Teller effect is discussed. The possible migration pathways for Li+ ion in Li0.5NIO 2 crystal are studied. The shift of energy bands caused by Li intercalation is observed by comparison of the calculated density of states for NiO2 and LiNiO2, and is used for explanation of their electric conductivity.",

keywords = "Energy bands, Lithium-nickel oxides, Migration, Open-circuit voltage, ab initio calculation",

author = "He, {Xi Bing} and Lu Qi and Wang, {Yin Jie} and Wang, {Xiang Yun}",

year = "2003",

month = aug,

day = "1",

language = "English",

volume = "19",

pages = "807--812",

journal = "Chinese Journal of Inorganic Chemistry",

issn = "1001-4861",

publisher = "Chinese Chemical Society",

number = "8",

}

TY - JOUR

T1 - A quantum-chemical study of Li-Ni oxides as a cathode material for secondary lithium-ion batteries

AU - He, Xi Bing

AU - Qi, Lu

AU - Wang, Yin Jie

AU - Wang, Xiang Yun

PY - 2003/8/1

Y1 - 2003/8/1

N2 - The Li-Ni oxides as a cathode material for secondary lithium-ion batteries is studied by using the Hartrre-Fock method for periodic systems. The average open-circuit voltage of LiC6/LiNiO2 battery is calculated and compared with that experimentally observed. Our calculations reveal that the negative electric charge donated by a Li atom after its intercalation in NiO2 is mainly transferred to O. Only a small part (ca. 20%) is populated to Ni. Its influence on the Jahn-Teller effect is discussed. The possible migration pathways for Li+ ion in Li0.5NIO 2 crystal are studied. The shift of energy bands caused by Li intercalation is observed by comparison of the calculated density of states for NiO2 and LiNiO2, and is used for explanation of their electric conductivity.

AB - The Li-Ni oxides as a cathode material for secondary lithium-ion batteries is studied by using the Hartrre-Fock method for periodic systems. The average open-circuit voltage of LiC6/LiNiO2 battery is calculated and compared with that experimentally observed. Our calculations reveal that the negative electric charge donated by a Li atom after its intercalation in NiO2 is mainly transferred to O. Only a small part (ca. 20%) is populated to Ni. Its influence on the Jahn-Teller effect is discussed. The possible migration pathways for Li+ ion in Li0.5NIO 2 crystal are studied. The shift of energy bands caused by Li intercalation is observed by comparison of the calculated density of states for NiO2 and LiNiO2, and is used for explanation of their electric conductivity.

KW - Energy bands

KW - Lithium-nickel oxides

KW - Migration

KW - Open-circuit voltage

KW - ab initio calculation

UR - http://www.scopus.com/inward/record.url?scp=0141852275&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0141852275

SN - 1001-4861

VL - 19

SP - 807

EP - 812

JO - Chinese Journal of Inorganic Chemistry

JF - Chinese Journal of Inorganic Chemistry

IS - 8

ER -

A quantum-chemical study of Li-Ni oxides as a cathode material for secondary lithium-ion batteries

Abstract

Keywords

UN SDGs

Other files and links

Fingerprint

Cite this