Home

Citation: HU Yan-Fei, JIANG Gang, MENG Da-Qiao, KONG Fan-Jie. Phase Transition and Thermodynamic Properties of TiO₂[J]. Acta Physico-Chimica Sinica, ;2010, 26(06): 1664-1668. doi: 10.3866/PKU.WHXB20100607 shu

Phase Transition and Thermodynamic Properties of TiO₂

1.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. China; National Key Laboratory for Surface Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621907, Sichuan Province, P. R. China

Received Date: 11 January 2010
Available Online: 19 April 2010

The phase transition of TiO2 from the rutile structure to the fluorite structure under pressure was investigated by the first principles plane-wave pseudopotential density functional theory method. The thermodynamic properties of the rutile and fluorite structures for TiO2 were obtained by the quasi-harmonic Debye model. The results obtained are in od agreement with the experimental data and other theoretical results. We found that the rutile-to-fluorite transition of TiO2 occurred at 47.74 GPa from the Gibbs energy calculations. Moreover, the dependence of the relative volume (V/V0 ), the Debye temperature (Θ) and the heat capacity (CV) on the pressure (p)as well as the heat capacity (CV) on the temperature (T) were also successfully obtained.
- Density functional theory,
- TiO2,
- Thermodynamic property,
- Phase transition,
- Quasi-harmonic Debye model
1. [1]
  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
2. [2]
  Xiaoyao YIN , Wenhao ZHU , Puyao SHI , Zongsheng LI , Yichao WANG , Nengmin ZHU , Yang WANG , Weihai SUN . Fabrication of all-inorganic CsPbBr₃ perovskite solar cells with SnCl₂ interface modification. Chinese Journal of Inorganic Chemistry, 2025, 41(3): 469-479. doi: 10.11862/CJIC.20240309
3. [3]
  Shuhong Xiang , Lv Yang , Yingsheng Xu , Guoxin Cao , Hongjian Zhou . Selective electrosorption of Cs(Ⅰ) from high-salinity radioactive wastewater using CNT-interspersed potassium zinc ferrocyanide electrodes. Acta Physico-Chimica Sinica, 2025, 41(9): 100097-0. doi: 10.1016/j.actphy.2025.100097
4. [4]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
5. [5]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
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]
  Tongqi Ye , Yanqing Wang , Qi Wang , Huaiping Cong , Xianghua Kong , Yuewen Ye . Reform of Classical Thermodynamics Curriculum from the Perspective of Computational Chemistry. University Chemistry, 2025, 40(7): 387-392. doi: 10.12461/PKU.DXHX202409128
8. [8]
  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
9. [9]
  Cailiang Yue , Nan Sun , Yixing Qiu , Linlin Zhu , Zhiling Du , Fuqiang Liu . A direct Z-scheme 0D α-Fe₂O₃/TiO₂ heterojunction for enhanced photo-Fenton activity with low H₂O₂ consumption. Chinese Chemical Letters, 2024, 35(12): 109698-. doi: 10.1016/j.cclet.2024.109698
10. [10]
  Maosen Xu , Pengfei Zhu , Qinghong Cai , Meichun Bu , Chenghua Zhang , Hong Wu , Youzhou He , Min Fu , Siqi Li , Xingyan Liu . In-situ fabrication of TiO₂/NH₂−MIL-125(Ti) via MOF-driven strategy to promote efficient interfacial effects for enhancing photocatalytic NO removal activity. Chinese Chemical Letters, 2024, 35(10): 109524-. doi: 10.1016/j.cclet.2024.109524
11. [11]
  Xinyue Han , Yunhan Yang , Jiayin Lu , Yuxiang Lin , Dongxue Zhang , Ling Lin , Liang Qiao . Efficient serum lipids profiling by TiO₂-dopamin-assisted MALDI-TOF MS for breast cancer detection. Chinese Chemical Letters, 2025, 36(5): 110183-. doi: 10.1016/j.cclet.2024.110183
12. [12]
  Bing LIU , Huang ZHANG , Hongliang HAN , Changwen HU , Yinglei ZHANG . Visible light degradation of methylene blue from water by triangle Au@TiO₂ mesoporous catalyst. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 941-952. doi: 10.11862/CJIC.20230398
13. [13]
  Meifeng Zhu , Jin Cheng , Kai Huang , Cheng Lian , Shouhong Xu , Honglai Liu . Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166
14. [14]
  Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
15. [15]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
16. [16]
  Wei Sun , Yongjing Wang , Kun Xiang , Saishuai Bai , Haitao Wang , Jing Zou , Arramel , Jizhou Jiang . CoP Decorated on Ti₃C₂T_x MXene Nanocomposites as Robust Electrocatalyst for Hydrogen Evolution Reaction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308015-0. doi: 10.3866/PKU.WHXB202308015
17. [17]
  Yiying Yang , Dongju Zhang . Elucidating the Concepts of Thermodynamic Control and Kinetic Control in Chemical Reactions through Theoretical Chemistry Calculations: A Computational Chemistry Experiment on the Diels-Alder Reaction. University Chemistry, 2024, 39(3): 327-335. doi: 10.3866/PKU.DXHX202309074
18. [18]
  Chunguang Rong , Miaojun Xu , Xingde Xiang , Song Liu . 化学热力学熵变计算的教学探讨. University Chemistry, 2025, 40(8): 323-329. doi: 10.12461/PKU.DXHX202409146
19. [19]
  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
20. [20]
  Jianchun Wang , Ruyu Xie . The Fantastical Dance of Miss Electron: Contra-Thermodynamic Electrocatalytic Reactions. University Chemistry, 2025, 40(4): 331-339. doi: 10.12461/PKU.DXHX202406082

Get Citation

PDF

XML

Metrics

PDF Downloads(1530)
Abstract views(3502)
HTML views(230)

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

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return

Phase Transition and Thermodynamic Properties of TiO2

Metrics

通讯作者: 陈斌, bchen63@163.com

Phase Transition and Thermodynamic Properties of TiO₂