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
1. [1]
  (1) Tarascon, J. M.; Armand, M. Nature 2001, 414, 359. doi: 10.1038/35104644
2. [2]
  (2) Wagner, F. T.; Lakshmanan, B.; Mathias, M. F. Journal of Physical Chemistry Letters 2010, 1, 2204. doi: 10.1021/jz100553m
3. [3]
  (3) Armand, M.; Tarascon, J. M. Nature 2008, 451, 652. doi: 10.1038/451652a
4. [4]
  (4) Liu, Y.; Wu, J.; Zhao, W.; Chu, J.; Qi, T. Chinese Journal of Chemistry 2013, 31, 1257. doi: 10.1002/cjoc.201300380
5. [5]
  (5) Tian, M.; Wang, W.; Wei, Y.; Yang, R. Journal of Power Sources 2012, 211, 46. doi: 10.1016/j.jpowsour.2012.03.084
6. [6]
  (6) Xu, G.; Zhong, K.; Zhang, J. M.; Huang, Z. Journal of Applied Physics 2014, 116, 063703. doi: 10.1063/1.4892018
7. [7]
  (7) Hong, Z.; Wei, M.; Lan, T.; Cao, G. Nano Energy 2012, 1, 466. doi: 10.1016/j.nanoen.2012.02.009
8. [8]
  (8) Anicete-Santos, M.; Gracia, L.; Beltrán, A.; Andrés, J.; Varela, J.; Longo, E. Phys. Rev. B 2008, 77, 085112. doi: 10.1103/PhysRevB.77.085112
9. [9]
  (9) Chu, D.; Yuan, X.; Qin, G.; Xu, M.; Zheng, P.; Lu, J.; Zha, L.Journal of Nanoparticle Research 2007, 10, 357.
10. [10]
  (10) Gao, Q.; Gu, M.; Nie, A.; Mashayek, F.; Wang, C.; Odegard, G. M.; Shahbazian-Yassar, R. Chem. Mat. 2014, 26, 1660. doi: 10.1021/cm403951b
11. [11]
  (11) Laskova, B.; Zukalova, M.; Zukal, A.; Bousa, M.; Kavan, L.Journal of Power Sources 2014, 246, 103.
12. [12]
  (12) Zukalova, M.; Kalbac, M.; Kavan, L.; Exnar, I.; Grätzel, M.Chem. Mat. 2005, 17, 1248. doi: 10.1021/cm048249t
13. [13]
  (13) Liu, S.; Wang, Z.; Yu, C.; Wu, H. B.; Wang, G.; Dong, Q.; Qiu, J.; Eychmüller, A.; Lou, X.W. Advanced Materials 2013, 25, 3462. doi: 10.1002/adma.v25.25
14. [14]
  (14) Bruce, P. G.; Scrosati, B.; Tarascon, J. M. Angewandte Chemie International Edition 2008, 47, 2930.
15. [15]
  (15) Dylla, A. G.; Xiao, P.; Henkelman, G.; Stevenson, K. J. The Journal of Physical Chemistry Letters 2012, 3, 2015. doi: 10.1021/jz300766a
16. [16]
  (16) Li, X.; Zhang, Y.; Li, T.; Zhong, Q.; Li, H.; Huang, J. Journal of Power Sources 2014, 268, 372. doi: 10.1016/j.jpowsour.2014.06.056
17. [17]
  (17) Lv, C. J.; Hu, T.; Shu, K.; Chen, D.; Tian, G. Microscopy Research and Technique 2014, 77, 170. doi: 10.1002/jemt.v77.2
18. [18]
  (18) Zhou, W.; Liu, H.; Boughton, R. I.; Du, G.; Lin, J.; Wang, J.; Liu, D. Journal of Materials Chemistry 2010, 20, 5993. doi: 10.1039/b927224k
19. [19]
  (19) Yin, W. J.; Wei, S. H.; Al-Jassim, M. M.; Yan, Y. Phys. Rev. Lett. 2011, 106, 066801. doi: 10.1103/PhysRevLett.106.066801
20. [20]
  (20) Gai, Y. Q.; Li, J. B.; Li, S. S.; Xia, J. B.; Wei, S. H. Phys. Rev. Lett. 2009, 102, 4.
21. [21]
  (21) Yan, Y.; Hao, B.; Wang, D.; Chen, G.; Markweg, E.; Albrecht, A.; Schaaf, P. Journal of Materials Chemistry A 2013, 1, 14507. doi: 10.1039/c3ta13491a
22. [22]
  (22) Li, G.; Zhang, Z.; Peng, H.; Chen, K. RSC Advances 2013, 3, 11507. doi: 10.1039/c3ra41858h
23. [23]
  (23) Qiu, J.; Li, S.; Gray, E.; Liu, H.; Gu, Q. F.; Sun, C.; Lai, C.; Zhao, H.; Zhang, S. The Journal of Physical Chemistry C2014, 118, 8824.
24. [24]
  (24) Myung, S. T.; Kikuchi, M.; Yoon, C. S.; Yashiro, H.; Kim, S.J.; Sun, Y. K.; Scrosati, B. Energy & Environmental Science2013, 6, 2609.
25. [25]
  (25) Shin, J. Y.; Joo, J. H.; Samuelis, D.; Maier, J. Chem. Mat.2012, 24, 543. doi: 10.1021/cm2031009
26. [26]
  (26) Zhang, Z.; Zhou, Z.; Nie, S.; Wang, H.; Peng, H.; Li, G.; Chen, K. Journal of Power Sources 2014, 267, 388. doi: 10.1016/j.jpowsour.2014.05.121
27. [27]
  (27) Arrouvel, C.; Parker, S. C.; Islam, M. S. Chem. Mat. 2009, 21, 4778. doi: 10.1021/cm900373u
28. [28]
  (28) Armstrong, A. R.; Arrouvel, C.; Gentili, V.; Parker, S. C.; Islam, M. S.; Bruce, P. G. Chem. Mat. 2010, 22, 6426. doi: 10.1021/cm102589x
29. [29]
  (29) Panduwinata, D.; Gale, J. D. Journal of Materials Chemistry2009, 19, 3931. doi: 10.1039/b902683e
30. [30]
  (30) Di Valentin, C.; Pacchioni, G.; Selloni, A. Journal of Physical Chemistry C 2009, 113, 20543. doi: 10.1021/jp9061797
31. [31]
  (31) Finazzi, E.; Di Valentin, C.; Pacchioni, G. Journal of Physical Chemistry C 2009, 113, 3382.
32. [32]
  (32) Shin, J. Y.; Samuelis, D.; Maier, J. Solid State Ionics 2012, 225, 590. doi: 10.1016/j.ssi.2011.12.003
33. [33]
  (33) Kresse, G.; Furthmüller, J. Computational Materials Science1996, 6, 15. doi: 10.1016/0927-0256(96)00008-0
34. [34]
  (34) Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251. doi: 10.1103/PhysRevB.49.14251
35. [35]
  (35) Perdew, J. P.; Wang, Y. Physical Review B 1992, 45, 13244. doi: 10.1103/PhysRevB.45.13244
36. [36]
  (36) Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.
37. [37]
  (37) Monkhorst, H. J.; Pack, J. D. Physical Review B 1976, 13, 5188. doi: 10.1103/PhysRevB.13.5188
38. [38]
  (38) Anisimov, V. I.; Zaanen, J.; Andersen, O. K. Physical Review B1991, 44, 943. doi: 10.1103/PhysRevB.44.943
39. [39]
  (39) Nolan, M.; Elliott, S.; Mulley, J.; Bennett, R.; Basham, M.; Mulheran, P. Physical Review B 2008, 77, 235424. doi: 10.1103/PhysRevB.77.235424
40. [40]
  (40) Yang, J.; Lv, C. Q.; Guo, Y.; Wang, G. C. The Journal of Chemical Physics 2012, 136, 104107. doi: 10.1063/1.3692292
41. [41]
  (41) Yang, J.; Cao, L. X.; Wang, G. C. Journal of Molecular Modeling 2012, 18, 3329. doi: 10.1007/s00894-011-1337-4
42. [42]
  (42) Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C.J.; Sutton, A. P. Physical Review B 1998, 57, 1505. doi: 10.1103/PhysRevB.57.1505
43. [43]
  (43) Henkelman, G.; Uberuaga, B. P.; Jónsson, H. The Journal of Chemical Physics 2000, 113, 9901. doi: 10.1063/1.1329672
44. [44]
  (44) Henkelman, G.; Arnaldsson, A.; Jónsson, H. Computational Materials Science 2006, 36, 354. doi: 10.1016/j.commatsci.2005.04.010
45. [45]
  (45) Morgan, D.; Van der Ven, A.; Ceder, G. Electrochemical and Solid-State Letters 2004, 7, A30.
46. [46]
  (46) Kang, K.; Ceder, G. Phys. Rev. B 2006, 74, 094105. doi: 10.1103/PhysRevB.74.094105
47. [47]
  (47) Braithwaite, J. S.; Catlow, C.; Harding, J. H.; Gale, J. D.Physical Chemistry Chemical Physics 2001, 3, 4052. doi: 10.1039/b103928h
48. [48]
  (48) Keller, D. V.; Kanda, F. A.; King, A. J. The Journal of Physical Chemistry 1958, 62, 732. doi: 10.1021/j150564a024
49. [49]
  (49) Feist, T. P.; Davies, P. K. Journal of Solid State Chemistry1992, 101, 275. doi: 10.1016/0022-4596(92)90184-W
50. [50]
  (50) Dalton, A. S.; Belak, A. A.; Van der Ven, A. Chem. Mat. 2012, 24, 1568. doi: 10.1021/cm203283v
51. [51]
  (51) Finazzi, E.; Di Valentin, C.; Pacchioni, G.; Selloni, A. J. Chem. Phys. 2008, 129, 154113. doi: 10.1063/1.2996362
52. [52]
  (52) Yang, K. S.; Dai, Y.; Huang, B. B.; Whangbo, M. H. Chem. Mat. 2008, 20, 6528. doi: 10.1021/cm801741m
53. [53]
  (53) Graciani, J.; Ortega, Y.; Sanz, J. F. Chem. Mat. 2009, 21, 1431. doi: 10.1021/cm803436e
1. [1]
  Fa Wang , Yu Chen , Hui Chao . Ruthenium(II) Complexes as Photoactivated Chemo-Prodrugs for Hypoxic Tumor Therapy. University Chemistry, 2025, 40(7): 200-212. doi: 10.12461/PKU.DXHX202410024
2. [2]
  Xinlong WANG , Zhenguo CHENG , Guo WANG , Xiaokuen ZHANG , Yong XIANG , Xinquan WANG . Enhancement of the fragile interface of high voltage LiCoO₂ by surface gradient permeation of trace amounts of Mg/F. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 571-580. doi: 10.11862/CJIC.20230259
3. [3]
  Qinjin DAI , Shan FAN , Pengyang FAN , Xiaoying ZHENG , Wei DONG , Mengxue WANG , Yong ZHANG . Performance of oxygen vacancy-rich V-doped MnO₂ for high-performance aqueous zinc ion battery. Chinese Journal of Inorganic Chemistry, 2025, 41(3): 453-460. doi: 10.11862/CJIC.20240326
4. [4]
  Endong YANG , Haoze TIAN , Ke ZHANG , Yongbing LOU . Efficient oxygen evolution reaction of CuCo₂O₄/NiFe-layered bimetallic hydroxide core-shell nanoflower sphere arrays. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 930-940. doi: 10.11862/CJIC.20230369
5. [5]
  Fanxin Kong , Hongzhi Wang , Huimei Duan . Inhibition effect of sulfation on Pt/TiO2 catalysts in methane combustion. Chinese Journal of Structural Chemistry, 2024, 43(5): 100287-100287. doi: 10.1016/j.cjsc.2024.100287
6. [6]
  Zhiqiang Wang , Yajie Gao , Tianjun Wang , Wei Chen , Zefeng Ren , Xueming Yang , Chuanyao Zhou . Photocatalyzed oxidation of water on oxygen pretreated rutile TiO₂(110). Chinese Chemical Letters, 2025, 36(4): 110602-. doi: 10.1016/j.cclet.2024.110602
7. [7]
  Zongfei YANG , Xiaosen ZHAO , Jing LI , Wenchang ZHUANG . Research advances in heteropolyoxoniobates. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 465-480. doi: 10.11862/CJIC.20230306
8. [8]
  Jianjun LI , Mingjie REN , Lili ZHANG , Lingling ZENG , Huiling WANG , Xiangwu MENG . UV-assisted degradation of tetracycline hydrochloride by MnFe₂O₄@activated carbon activated persulfate. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1869-1880. doi: 10.11862/CJIC.20240187
9. [9]
  Linlu Bai , Wensen Li , Xiaoyu Chu , Haochun Yin , Yang Qu , Ekaterina Kozlova , Zhao-Di Yang , Liqiang Jing . Effects of nanosized Au on the interface of zinc phthalocyanine/TiO₂ for CO₂ photoreduction. Chinese Chemical Letters, 2025, 36(2): 109931-. doi: 10.1016/j.cclet.2024.109931
10. [10]
  Hong Zhang , Cui-Ping Li , Li-Li Wang , Zhuo-Da Zhou , Wen-Sen Li , Ling-Yi Kong , Ming-Hua Yang . Asperochones A and B, two antimicrobial aromatic polyketides from the endophytic fungus Aspergillus sp. MMC-2. Chinese Chemical Letters, 2024, 35(9): 109351-. doi: 10.1016/j.cclet.2023.109351
11. [11]
  Aoyu Huang , Jun Xu , Yu Huang , Gui Chu , Mao Wang , Lili Wang , Yongqi Sun , Zhen Jiang , Xiaobo Zhu . Tailoring Electrode-Electrolyte Interfaces via a Simple Slurry Additive for Stable High-Voltage Lithium-Ion Batteries. Acta Physico-Chimica Sinica, 2025, 41(4): 100037-. doi: 10.3866/PKU.WHXB202408007
12. [12]
  Yu Peng , Jiawei Chen , Yue Yin , Yongjie Cao , Mochou Liao , Congxiao Wang , Xiaoli Dong , Yongyao Xia . Tailored cathode electrolyte interphase via ethylene carbonate-free electrolytes enabling stable and wide-temperature operation of high-voltage LiCoO₂. Acta Physico-Chimica Sinica, 2025, 41(8): 100087-0. doi: 10.1016/j.actphy.2025.100087
13. [13]
  Lihua HUANG , Jian HUA . Denitration performance of HoCeMn/TiO₂ catalysts prepared by co-precipitation and impregnation methods. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 629-645. doi: 10.11862/CJIC.20230315
14. [14]
  Hongye Bai , Lihao Yu , Jinfu Xu , Xuliang Pang , Yajie Bai , Jianguo Cui , Weiqiang Fan . Controllable Decoration of Ni-MOF on TiO2: Understanding the Role of Coordination State on Photoelectrochemical Performance. Chinese Journal of Structural Chemistry, 2023, 42(10): 100096-100096. doi: 10.1016/j.cjsc.2023.100096
15. [15]
  Wenhao Wang , Guangpu Zhang , Qiufeng Wang , Fancang Meng , Hongbin Jia , Wei Jiang , Qingmin Ji . Hybrid nanoarchitectonics of TiO₂/aramid nanofiber membranes with softness and durability for photocatalytic dye degradation. Chinese Chemical Letters, 2024, 35(7): 109193-. doi: 10.1016/j.cclet.2023.109193
16. [16]
  Mengli Xu , Zhenmin Xu , Zhenfeng Bian . Achieving Ullmann coupling reaction via photothermal synergy with ultrafine Pd nanoclusters supported on mesoporous TiO2. Chinese Journal of Structural Chemistry, 2024, 43(7): 100305-100305. doi: 10.1016/j.cjsc.2024.100305
17. [17]
  Fei ZHOU , Xiaolin JIA . Co₃O₄/TiO₂ composite photocatalyst: Preparation and synergistic degradation performance of toluene. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2232-2240. doi: 10.11862/CJIC.20240236
18. [18]
  Zhuoyan Lv , Yangming Ding , Leilei Kang , Lin Li , Xiao Yan Liu , Aiqin Wang , Tao Zhang . Light-Enhanced Direct Epoxidation of Propylene by Molecular Oxygen over CuO_x/TiO₂ Catalyst. Acta Physico-Chimica Sinica, 2025, 41(4): 100038-. doi: 10.3866/PKU.WHXB202408015
19. [19]
  Jiatong Li , Linlin Zhang , Peng Huang , Chengjun Ge . Carbon bridge effects regulate TiO₂–acrylate fluoroboron coatings for efficient marine antifouling. Chinese Chemical Letters, 2025, 36(2): 109970-. doi: 10.1016/j.cclet.2024.109970
20. [20]
  Bo YANG , Gongxuan LÜ , Jiantai MA . Corrosion inhibition of nickel-cobalt-phosphide in water by coating TiO₂ layer. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 365-384. doi: 10.11862/CJIC.20240063

Get Citation

PDF

XML

Metrics

PDF Downloads(1)
Abstract views(535)
HTML views(28)

通讯作者: 陈斌, bchen63@163.com

1.
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

Metrics

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