Issue 32, 2019

First-principles study on screening doped TiO2(B) as an anode material with high conductivity and low lithium transport resistance for lithium-ion batteries

Abstract

As a promising anode material, TiO2(B) has attracted much attention in recent years due to its high power and capacity performances. First-principles calculations are performed here to reveal the electronic properties and the transport of lithium (Li) in the bulk TiO2(B) with and without atomic doping. It is found that a 4-fold coordinated O atom has the lowest formation energy and the smallest bandgap and is the atom that most easily forms an O-vacancy (Ov). In this work, a series of p-type (N, P, As), n-type (F, Cl, Br), and isoelectronic (S, Se, Te) dopants in TiO2(B) are studied. For n-type dopants, the substitution of the F atom has no significant effect on the electronic structure, which results in the lowest formation energy. This result demonstrates that the F atom can provide high intrinsic stability. Analysis of the insertion process of Li in doped TiO2(B) shows that N-doping is the most competitive choice because it not only introduces a lower bandgap of TiO2(B) but it also has the highest binding energy with Li. The advantage of N-doping is derived from the self-compensation effect. Also, three possible transport paths of Li in TiO2(B) were studied via the CI-NEB method. The results show that the energy barrier of all diffusion paths of F doping is lower than that of pure TiO2(B), where path 2 along the b-axis channel has the lowest energy (0.32 eV). This study is expected to shed some light on the electronic structures of TiO2(B) and the transport properties of Li in it.

Graphical abstract: First-principles study on screening doped TiO2(B) as an anode material with high conductivity and low lithium transport resistance for lithium-ion batteries

Supplementary files

Article information

Article type
Paper
Submitted
04 Apr 2019
Accepted
23 Jul 2019
First published
25 Jul 2019

Phys. Chem. Chem. Phys., 2019,21, 17985-17992

First-principles study on screening doped TiO2(B) as an anode material with high conductivity and low lithium transport resistance for lithium-ion batteries

D. Gao, Y. Wang, J. Kong, F. Huo, S. Wang, H. He and S. Zhang, Phys. Chem. Chem. Phys., 2019, 21, 17985 DOI: 10.1039/C9CP01885A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements