Magnetic, electrochemical and thermoelectric properties of P2-Nax(Co7/8Sb1/8)O2

M. H.N. Assadi; S. Li; R. K. Zheng; S. P. Ringer; A. B. Yu

doi:10.1016/j.cplett.2017.09.026

Magnetic, electrochemical and thermoelectric properties of P2-Na_x(Co_7/8Sb_1/8)O₂

M. H.N. Assadi
, S. Li
, R. K. Zheng
, S. P. Ringer
, A. B. Yu

能源与动力工程学院

University of Tsukuba
University of New South Wales
The University of Sydney

科研成果: 期刊稿件 › 文章 › 同行评审

9 引用（Scopus）

摘要

We theoretically investigated the electronic, electrochemical and magnetic properties of Sb doped Na_xCoO₂ (x = 1, 0.75 and 0.50). Sb_Co dopants adopt 5+ oxidation state in Na_xCoO₂ host lattice for all Na concentrations (x). Due to high oxidation states, Sb⁵⁺ strongly repels Na ions and therefore it decreases the Na⁺/Na electrochemical potential. The electrons introduced by Sb⁵⁺ localize on nearby Co ions creating Co²⁺ species which are absent in undoped Na_xCoO₂. Co²⁺ ions reduce the spin entropy flow decreasing the Seebeck coefficient in the Sb doped compounds. The results can be generalized to other dopants with high oxidation state.

源语言	英语
页（从-至）	233-237
页数	5
期刊	Chemical Physics Letters
卷	687
DOI	https://doi.org/10.1016/j.cplett.2017.09.026
出版状态	已出版 - 2017

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10.1016/j.cplett.2017.09.026

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@article{cdfa0bb02bff4ed48a7ca606be281756,

title = "Magnetic, electrochemical and thermoelectric properties of P2-Nax(Co7/8Sb1/8)O2",

abstract = "We theoretically investigated the electronic, electrochemical and magnetic properties of Sb doped NaxCoO2 (x = 1, 0.75 and 0.50). SbCo dopants adopt 5+ oxidation state in NaxCoO2 host lattice for all Na concentrations (x). Due to high oxidation states, Sb5+ strongly repels Na ions and therefore it decreases the Na+/Na electrochemical potential. The electrons introduced by Sb5+ localize on nearby Co ions creating Co2+ species which are absent in undoped NaxCoO2. Co2+ ions reduce the spin entropy flow decreasing the Seebeck coefficient in the Sb doped compounds. The results can be generalized to other dopants with high oxidation state.",

keywords = "Density functional theory, Magnetism, Sodium cobaltate, Sodium ion battery, Thermoelectric",

author = "Assadi, \{M. H.N.\} and S. Li and Zheng, \{R. K.\} and Ringer, \{S. P.\} and Yu, \{A. B.\}",

note = "Publisher Copyright: {\textcopyright} 2017 Elsevier B.V.",

year = "2017",

doi = "10.1016/j.cplett.2017.09.026",

language = "英语",

volume = "687",

pages = "233--237",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Magnetic, electrochemical and thermoelectric properties of P2-Nax(Co7/8Sb1/8)O2

AU - Assadi, M. H.N.

AU - Li, S.

AU - Zheng, R. K.

AU - Ringer, S. P.

AU - Yu, A. B.

PY - 2017

Y1 - 2017

N2 - We theoretically investigated the electronic, electrochemical and magnetic properties of Sb doped NaxCoO2 (x = 1, 0.75 and 0.50). SbCo dopants adopt 5+ oxidation state in NaxCoO2 host lattice for all Na concentrations (x). Due to high oxidation states, Sb5+ strongly repels Na ions and therefore it decreases the Na+/Na electrochemical potential. The electrons introduced by Sb5+ localize on nearby Co ions creating Co2+ species which are absent in undoped NaxCoO2. Co2+ ions reduce the spin entropy flow decreasing the Seebeck coefficient in the Sb doped compounds. The results can be generalized to other dopants with high oxidation state.

AB - We theoretically investigated the electronic, electrochemical and magnetic properties of Sb doped NaxCoO2 (x = 1, 0.75 and 0.50). SbCo dopants adopt 5+ oxidation state in NaxCoO2 host lattice for all Na concentrations (x). Due to high oxidation states, Sb5+ strongly repels Na ions and therefore it decreases the Na+/Na electrochemical potential. The electrons introduced by Sb5+ localize on nearby Co ions creating Co2+ species which are absent in undoped NaxCoO2. Co2+ ions reduce the spin entropy flow decreasing the Seebeck coefficient in the Sb doped compounds. The results can be generalized to other dopants with high oxidation state.

KW - Density functional theory

KW - Magnetism

KW - Sodium cobaltate

KW - Sodium ion battery

KW - Thermoelectric

UR - https://www.scopus.com/pages/publications/85029531535

U2 - 10.1016/j.cplett.2017.09.026

DO - 10.1016/j.cplett.2017.09.026

M3 - 文章

AN - SCOPUS:85029531535

SN - 0009-2614

VL - 687

SP - 233

EP - 237

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Magnetic, electrochemical and thermoelectric properties of P2-Nax(Co7/8Sb1/8)O2

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Magnetic, electrochemical and thermoelectric properties of P2-Na_x(Co_7/8Sb_1/8)O₂