• 综合
  • 标题
  • 关键词
  • 摘要
  • 学者
  • 期刊-刊名
  • 期刊-ISSN
  • 会议名称
搜索

作者:

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

收录:

EI Scopus SCIE

摘要:

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.

关键词:

Organic electrode materials Theoretical method Na-ion battery Potential

作者机构:

  • [ 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

通讯作者信息:

  • 孙少瑞

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

电子邮件地址:

查看成果更多字段

相关关键词:

来源 :

COMPUTATIONAL MATERIALS SCIENCE

ISSN: 0927-0256

年份: 2017

卷: 134

页码: 42-47

3 . 3 0 0

JCR@2022

ESI学科: MATERIALS SCIENCE;

ESI高被引阀值:287

中科院分区:3

被引次数:

WoS核心集被引频次: 16

SCOPUS被引频次: 15

ESI高被引论文在榜: 0 展开所有

万方被引频次:

中文被引频次:

近30日浏览量: 2

在线人数/总访问数:1460/4271300
地址:北京工业大学图书馆(北京市朝阳区平乐园100号 邮编:100124) 联系我们:010-67392185
版权所有:北京工业大学图书馆 站点建设与维护:北京爱琴海乐之技术有限公司