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Author:

Zhang, Wanwan (Zhang, Wanwan.) | Sun, Pengkun (Sun, Pengkun.) | Sun, Shaorui (Sun, Shaorui.) (Scholars:孙少瑞)

Indexed by:

EI Scopus SCIE

Abstract:

Currently known organic electrode materials for lithium-ion batteries have severe cost and resource constraints and are difficult to implement in applications for large-scale electrical energy storage. Compared to lithium-ion battery electrode materials, sodium-ion battery electrode materials are more abundant and more cost effective. However, methods for the prediction of organic electrode materials for sodium-ion batteries are not perfect at present. A fast and accurate theoretical method for finding possible candidates for organic electrode materials for Na-ion batteries is urgently needed. In the present work, dispersion-corrected hybrid density functional theory is applied to study five organic electrode materials for Na-ion batteries. The results of this study show that the D2 dispersion-corrected hybrid functional method (HSE06-D2) can precisely calculate the potential of organic materials with a small average error of approximately 3.68%. The band gap values are approximately lower than 2.5 eV, which proves that the materials have good conductivity and are expected to be candidates for organic electrode materials for sodium-ion batteries. (C) 2017 Elsevier B.V. All rights reserved.

Keyword:

Organic electrode materials Theoretical method Na-ion battery Potential

Author Community:

  • [ 1 ] [Zhang, Wanwan]Beijing Univ Technol, Coll Environm & Energy Engn, Beijing Key Lab Green Catalysis & Separat, Beijing 100124, Peoples R China
  • [ 2 ] [Sun, Pengkun]Beijing Univ Technol, Coll Environm & Energy Engn, Beijing Key Lab Green Catalysis & Separat, Beijing 100124, Peoples R China
  • [ 3 ] [Sun, Shaorui]Beijing Univ Technol, Coll Environm & Energy Engn, Beijing Key Lab Green Catalysis & Separat, Beijing 100124, Peoples R China

Reprint Author's Address:

  • 孙少瑞

    [Sun, Shaorui]Beijing Univ Technol, Coll Environm & Energy Engn, Beijing Key Lab Green Catalysis & Separat, Beijing 100124, Peoples R China

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Source :

COMPUTATIONAL MATERIALS SCIENCE

ISSN: 0927-0256

Year: 2017

Volume: 134

Page: 42-47

3 . 3 0 0

JCR@2022

ESI Discipline: MATERIALS SCIENCE;

ESI HC Threshold:287

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 16

SCOPUS Cited Count: 15

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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