Citation: KONG Ling-Ming, ZHU Bao-Lin, PANG Xian-Yong, WANG Gui-Chang. First-Principles Study on TiO₂-B with Oxygen Vacancies as a Negative Material of Rechargeable Lithium-Ion Batteries[J]. Acta Physico-Chimica Sinica, ;2016, 32(3): 656-664. doi: 10.3866/PKU.WHXB201512292 shu

First-Principles Study on TiO₂-B with Oxygen Vacancies as a Negative Material of Rechargeable Lithium-Ion Batteries

1.
1 College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, P. R. China;
2.
2 Department of Chemistry, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Nankai University, Tianjin 300071, P. R. China;
3.
3 State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, P. R. China

Corresponding author: PANG Xian-Yong, WANG Gui-Chang,
Received Date: 24 September 2015
Available Online: 29 December 2015
Fund Project: 天津市重点自然科学基金(13JCZDJC26800) (13JCZDJC26800)煤转化国家重点实验室开放基金(J15-16-908)与山西省自然科学基金(2013011012-8)资助项目. (J15-16-908)与山西省自然科学基金(2013011012-8)

Density functional theory calculations were carried out on oxygen-deficient TiO₂-B to evaluate the effect of oxygen vacancies on its electrochemical properties. The computational studies focused on the lithium (Li)-ion transport and electronic conductivity of this defect-containing material. Calculations on TiO₂-B with low Li-ion concentration (x(Li/Ti) ⩽ 0.25) suggest that compared with defect-free TiO₂-B, oxygen-deficient TiO₂-B has a higher intercalation voltage and lower migration activation energy along the b-axis channel. This facilitates Li-ion intercalation, which is beneficial for the charge process of rechargeable batteries. Meanwhile, for TiO₂-B with high Li-ion concentration (x(Li/Ti) = 1), saturated oxygen-deficient TiO₂-B with lower insertion voltage favors Li-ion deintercalation, which aids the discharge process. Electronic structure calculations suggest that the band gap of this defect-containing material is within 1.0-2.0 eV, which is narrower than that of defect-free TiO₂-B (3.0 eV). The main contributor to the band-gap narrowing is the density of the Ti-Ov-3d state, which becomes much higher as the oxygen vacancy content increases, which increases electronic conductivity.
- TiO₂-B,
- Oxygen vacancy,
- Intercalated voltage,
- Migration activation energy,
- Band gap
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沈阳化工大学材料科学与工程学院沈阳 110142

First-Principles Study on TiO2-B with Oxygen Vacancies as a Negative Material of Rechargeable Lithium-Ion Batteries

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通讯作者: 陈斌, bchen63@163.com

First-Principles Study on TiO₂-B with Oxygen Vacancies as a Negative Material of Rechargeable Lithium-Ion Batteries