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

被引:2
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
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