Revealing the effect of Nb or V doping on anode performance in Na2Ti3O7 for sodium-ion batteries: a first-principles study

被引:1
作者
Hwang, Suk-Gyong [1 ]
Kim, Chung-Hyok [1 ]
Choe, Song-Hyok [1 ]
Ri, Kum-Chol [1 ]
Yu, Chol-Jun [1 ]
机构
[1] Kim Il Sung Univ, Fac Mat Sci, Computat Mat Design, POB 76, Pyongyang, North Korea
关键词
AB-INITIO; POTENTIAL ANODE; STORAGE; NA2TI6O13; TIO2; INTERCALATION; CONDUCTIVITY; ARCHITECTURE; CHALLENGES; NANOTUBES;
D O I
10.1039/d3ra01755a
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Sodium titanate Na2Ti3O7 (NTO) has superior electrochemical properties as an anode material in sodium-ion batteries (SIBs), and Nb or V doping is suggested to enhance the electrode performance. In this work, we carry out systematic first-principles calculations of the structural, electronic and electrochemical properties of NTO and Na2Ti2.75M0.25O7 (M = Nb, V), using supercells to reveal the effect of Nb or V NTO-doping on its anode performance. It is found that Nb doping gives rise to the expansion of cell volume but V doping induces the shrinkage of cell volume due to the larger and smaller ionic radius of the Nb and V ions, respectively, compared to that of the Ti ion. We perform structural optimization of the intermediate phases of Na2+xM3O7 with increasing Na content x from 0 to 2, revealing that the overall relative volume expansion rate is slightly increased by Nb and V doping but remains lower than 3%. Our calculations demonstrate that the electrode potential of NTO is slightly raised and the specific capacity is reduced, but the electronic and ionic conductivities are improved by Nb or V doping. With the revealed understanding and mechanisms, our work will contribute to the search for advanced electrode materials for SIBs.
引用
收藏
页码:16749 / 16757
页数:9
相关论文
共 50 条
[1]   Effects of F-Doping on the Electrochemical Performance of Na2Ti3O7 as an Anode for Sodium-Ion Batteries [J].
Chen, Zehua ;
Lu, Liang ;
Gao, Yu ;
Zhang, Qixiang ;
Zhang, Chuanxiang ;
Sun, Chunwen ;
Chen, Xingying .
MATERIALS, 2018, 11 (11)
[2]   First-principles study of Na2+xTi7O15 as anode materials for sodium-ion batteries [J].
Tao, Dandan ;
Fang, Zhenxing ;
Qiu, Mei ;
Li, Yi ;
Huang, Xin ;
Ding, Kaining ;
Chen, Wenkai ;
Su, Wenyue ;
Zhang, Yongfan .
JOURNAL OF ALLOYS AND COMPOUNDS, 2016, 689 :805-811
[3]   First-principles study of slag impurity doped Na2Ti3O7 as anode material for Na-ion batteries [J].
Gao, Meng ;
Chen, Haiyuan ;
Liu, Donghua ;
Niu, Xiaobin .
PHYSICA SCRIPTA, 2024, 99 (02)
[4]   Layered Structure Na2Ti3O7 as a Promising Anode Material for Sodium-Ion Batteries [J].
Pan, Jun ;
Wang, Nana ;
Lv, Dan ;
Dong, Wujie ;
Yang, Jian ;
Huang, Fuqiang .
ADVANCED ENERGY AND SUSTAINABILITY RESEARCH, 2021, 2 (06)
[5]   Review and prospects on the low-voltage Na2Ti3O7 anode materials for sodium-ion batteries [J].
Dong, Jun ;
Jiang, Yalong ;
Wang, Ruxing ;
Wei, Qiulong ;
An, Qinyou ;
Zhang, Xiaoxing .
JOURNAL OF ENERGY CHEMISTRY, 2024, 88 :446-460
[6]   Self-doping of Ti3+ into Na2Ti3O7 increases both ion and electron conductivity as a high-performance anode material for sodium-ion batteries [J].
Song, Tianbing ;
Ye, Shaocheng ;
Liu, Haimei ;
Wang, Yong-Gang .
JOURNAL OF ALLOYS AND COMPOUNDS, 2018, 767 :820-828
[7]   Influence of Ti/V Cation-Exchange in Na2Ti3O7 on Na-Ion Negative Electrode Performance: An Insight from First-Principles Study [J].
Yu, Chol-Jun ;
Hwang, Suk-Gyong ;
Pak, Yong-Chol ;
Choe, Song-Hyok ;
Kim, Jin-Song ;
Ri, Kum-Chol .
JOURNAL OF PHYSICAL CHEMISTRY C, 2020, 124 (33) :17897-17906
[8]   Lanthanide doping induced electrochemical enhancement of Na2Ti3O7 anodes for sodium-ion batteries [J].
Xia, Jiale ;
Zhao, Hongyang ;
Pang, Wei Kong ;
Yin, Zongyou ;
Zhou, Bo ;
He, Gang ;
Guo, Zaiping ;
Du, Yaping .
CHEMICAL SCIENCE, 2018, 9 (14) :3421-3425
[9]   Insights into Na ion adsorption and diffusion in biphenylene as an anode material for sodium-ion batteries: A first-principles study [J].
Xu, Yongyi ;
Fu, Yingying ;
Gong, Xiaxia ;
Xu, Jing ;
Liu, Wei .
MATERIALS TODAY COMMUNICATIONS, 2024, 41
[10]   Na2Ti3O7 Nanotubes as Anode Materials for Sodium-ion Batteries and Self-powered Systems [J].
Chen, Zehua ;
Lu, Liang ;
Li, Nianwu ;
Sun, Chunwen .
CHEMELECTROCHEM, 2019, 6 (12) :3085-3090