Zeng Xianfa, Zhang Lei, Shen Gongzhanget al. Design of control systems for missiles based on dynamic inversion and decentralized control[J]. Journal of Beijing University of Aeronautics and Astronautics, 2007, 33(11): 1303-1307. (in Chinese)
Citation: Cao Honghong, Huang Haibo, Chen Qianget al. Ab initio calculations of anatase TiO2[J]. Journal of Beijing University of Aeronautics and Astronautics, 2005, 31(02): 251-254. (in Chinese)

Ab initio calculations of anatase TiO2

  • Received Date: 20 Jun 2004
  • Publish Date: 28 Feb 2005
  • When photoelectrochemical cell possessing an anode of TiO2 was reported, photocatalysis has developed into a major area of intensive investigation. The results of the self-consistent calculations on the anatase phase of TiO2 was presented. The calculations were performed using the full potential-linearized augmented plane wave method (FPLAPW) in the framework of the density functional theory (DFT). The fully optimized structure, obtained by minimizing the total energy and atomic forces, is in good agreement with experiment. Electronic structures were calculated such as band structure and X-ray spectra,etc.

     

  • [1] Fujishima A, Honda K. Electrochemical photolysis of water at a semiconductor electrode[J]. Nature, 1972,238:37~38 [2] Brilmyer, George H, Fujishima, et al. Photothermal spectroscopy[J]. Analytical Chemistry, 1977, 49(13):2057~2068 [3] Linsebigler A L, Lu G Q, Yates T. Photocatalysis on TiO2 surfaces:principles, mechanisms, and selected results[J]. Chemical Review, 1995, 95:735~758 [4] Karvinen S, Hirva P, Pakkanen A. Ab initio quantum chemical studies of cluster models for doped anatase and rutile TiO2[J]. Journal of Molecular Structure (Theochem), 2003, 626:271~277 [5] Wimmer E, Krakauer H, Weinert M, et al. Full-potential self-consistent linarized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces:O2 molecule[J]. Physical Review B, 1981, 24:864~875 [6] Weinert M, Wimmer E, Freeman A J. Total-energy all-electron density functional method for bulk solids and surfaces[J]. Physical Review B, 1982, 26:4571~4578 [7] Yu R, Krakauer H, Singh D. Equilibrium geometry and electronic structure of the low-temperature W(001) surface[J]. Physical Review B, 1991, 45:8671~8678 [8] Mannstadt W, Freeman A J. Dynamical and geometrical aspects of NO chemisorption on transition metals:Rh, Pd, and Pt[J]. Physical Review B, 1997, 55:13298~13302 [9] Asahi R, Taga Y, Mannstadt W, et al. Electronic and optical properties of anatase TiO2[J]. Physical Review B, 2000, 61:7459~7465 [10] Fahmi A, Minot C, Silvi B, et al. Theoretical analysis of the structures of titanium dioxide crystals[J]. Physical Review B, 1993, 47:11717~11723 [11] Beltrán A, Sambrano J R, Calatayud M, et al. Static simulation of bulk and selected surfaces of anatase TiO2[J]. Journal of Surface Sciety,2001, 490:116~124 [12] Mikami M, Nakamura S, Kitao O, et al. First-principles of titanium dioxide:rutile and anatase[J]. Japanese Journal of Applied Physics, 2000, 39:847~850 [13] Burdett J K, Hughbanks T, Miller G J, et al. Structural electronic relationships in inorganic solids:powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295 K[J].Journal of American Chemical Society, 1987,109:3639~3646 [14] Horn M, Schwerdtfeger C F, Meagher E P. Refinement of the structure of anatase at several temperatures[J]. Z Kristalloger, 1972, 136:273~281 [15] Mo S D, Ching W Y. Electronic and optical properties of three phases of titanium dioxide:rutile, anatase, and brookite[J]. Physical Review B, 1995, 51:13023~13032 [16] Perdew J P, Levy M. Physical content of the exact kohn-sham orbital energies:band gaps and derivative discontinuities[J]. Physical Review Letters, 1983, 51:1884~1887 [17] Stampfl C, Van de Walle C G. Density-functional calculations for III-V nitrides using the local-density approximation and the generalized gradient approximation[J]. Physical Review B, 1999, 59:5521~5535 [18] Tang H, Berger H, Schmid P E, et al. Photoluminescenece in TiO2 anatase single crystals[J]. Solid State Communication, 1993, 87:847~850 [19] Sanjinés R, Tang H, Berger H, et al. Electronic structure of anatase TiO2 oxide[J]. Journal of Applied Physic, 1994, 75:2945~2951
  • Relative Articles

    [1]ZHU R N,WANG B,TANG C Y. Improvement of terrain following flight adaptive angle method under small field of view conditions[J]. Journal of Beijing University of Aeronautics and Astronautics,2025,51(2):676-682 (in Chinese). doi: 10.13700/j.bh.1001-5965.2023.0057.
    [2]YAN S Q,YANG P,LIU W D,et al. Multi-UAV trajectory planning for complex terrain based on GPSSA algorithm[J]. Journal of Beijing University of Aeronautics and Astronautics,2025,51(1):303-313 (in Chinese). doi: 10.13700/j.bh.1001-5965.2022.0984.
    [3]WU Z Y,GAO Z X,CHEN X M,et al. Mach number effect in shock-wave/turbulent-boundary-layer interaction flow[J]. Journal of Beijing University of Aeronautics and Astronautics,2024,50(11):3484-3494 (in Chinese). doi: 10.13700/j.bh.1001-5965.2022.0857.
    [4]WANG Dequan, ZHAO Yuxuan, YUAN Xiangyue, WANG Qingchun, CHEN Zhongjia. Design and simulation of large composite material curing furnace based on flow field uniformity[J]. Journal of Beijing University of Aeronautics and Astronautics. doi: 10.13700/j.bh.1001-5965.2024.0370
    [5]WANG F,YANG P Y,YANG D K. Theories and simulations of river boundary and level measurement using GNSS-I/MR[J]. Journal of Beijing University of Aeronautics and Astronautics,2024,50(6):1877-1887 (in Chinese). doi: 10.13700/j.bh.1001-5965.2022.0529.
    [6]WANG Weijie, GUO Dinghun, LI Xiangyu, GENG Yixuan, QUAN Long. Typical Fault Mechanism Modeling and Simulation of Insulin Pump Sets[J]. Journal of Beijing University of Aeronautics and Astronautics. doi: 10.13700/j.bh.1001-5965.2024.0394
    [7]WANG X Q,LAI F L,ZHAO C L. Reconfiguration control and motion simulation of tilt-rotor aircraft with multilinks[J]. Journal of Beijing University of Aeronautics and Astronautics,2024,50(5):1523-1531 (in Chinese). doi: 10.13700/j.bh.1001-5965.2022.0522.
    [8]CHEN Xi, XIE Shuguo, WEI Mengyuan, LI Yuanyuan. Simulation modeling methodology for broadband conducted immunity quantization of analog and analog-digital hybrid chips[J]. Journal of Beijing University of Aeronautics and Astronautics. doi: 10.13700/j.bh.1001-5965.2024.0193
    [9]YANG B,WEI X,YU H,et al. Martian terrain feature extraction method based on unsupervised contrastive learning[J]. Journal of Beijing University of Aeronautics and Astronautics,2024,50(6):1842-1849 (in Chinese). doi: 10.13700/j.bh.1001-5965.2022.0525.
    [10]ZHANG Yun, SHI Li-yun, YANG Shu-hu, PAN Hai-yan, HAN Yan-ling, HONG Zhong-hua. Integrating Topography Parameters for Soil Moisture Retrieval Using CYGNSS on the Qinghai-Tibet Plateau[J]. Journal of Beijing University of Aeronautics and Astronautics. doi: 10.13700/j.bh.1001-5965.2023.0789
    [11]LI Rui, TANG Xun, DU Yanwei, ZHANG Rui, XU Bin. Terrain contour aided navigation based on neural network[J]. Journal of Beijing University of Aeronautics and Astronautics. doi: 10.13700/j.bh.1001-5965.2024.0376
    [12]ZHANG P H,CHENG X H,CHEN H Y,et al. Unsteady flow mechanism of high Mach number cavity[J]. Journal of Beijing University of Aeronautics and Astronautics,2023,49(8):1940-1947 (in Chinese). doi: 10.13700/j.bh.1001-5965.2021.0609.
    [13]WANG L,ZENG T H,REN Z F,et al. Analysis of heat load and bleed air schedule for hot air anti-icing system[J]. Journal of Beijing University of Aeronautics and Astronautics,2023,49(10):2660-2668 (in Chinese). doi: 10.13700/j.bh.1001-5965.2021.0710.
    [14]ZHANG D B,WANG L X,LI C. Simulation analysis of reduction effect of symmetrical winding method for multi-polar fiber ring on Shupe error[J]. Journal of Beijing University of Aeronautics and Astronautics,2023,49(7):1715-1721 (in Chinese). doi: 10.13700/j.bh.1001-5965.2021.0530.
    [15]JI Na, LIU Juan, WANG Haoran, GAO Rui, LU Yonglai, LI Fanzhu. Simulation analysis and experimental study on stiffness and fatigue life fluctuation of the rubber bearing for heavy trucks[J]. Journal of Beijing University of Aeronautics and Astronautics. doi: 10.13700/j.bh.1001-5965.2023.0263
    [16]GAO T F,KONG L G,SU B,et al. Design and simulation of detector for outer heliosphere pickup ions[J]. Journal of Beijing University of Aeronautics and Astronautics,2023,49(2):367-377 (in Chinese). doi: 10.13700/j.bh.1001-5965.2021.0243.
    [17]YANG Lijun, HUANG Dongqi, HAN Wang, LI Jingxuan, FU Qingfei. Influence of flow topology on instability and atomization of liquid jets[J]. Journal of Beijing University of Aeronautics and Astronautics, 2022, 48(9): 1757-1766. doi: 10.13700/j.bh.1001-5965.2022.0608
    [18]WANG Chenchen, PAN Jun, WANG Yangyang, DUAN Weijie. Effect of suction flow rate on performance of catalytic inerting system[J]. Journal of Beijing University of Aeronautics and Astronautics, 2022, 48(7): 1183-1189. doi: 10.13700/j.bh.1001-5965.2021.0026
    [19]LI Wen, CAI Yongqing, CHEN Mengfan, LIU Peng. Optical path simulation and design of NO rapid detection optical cavity structure[J]. Journal of Beijing University of Aeronautics and Astronautics, 2022, 48(11): 2146-2152. doi: 10.13700/j.bh.1001-5965.2021.0105
    [20]YANG Chao, JIANG Yu, WU Zhigang. Numerical simulation of skipping motion of three-dimensional structure based on boundary element method[J]. Journal of Beijing University of Aeronautics and Astronautics, 2022, 48(9): 1678-1691. doi: 10.13700/j.bh.1001-5965.2022.0141
  • 加载中

Catalog

    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

    1. 本站搜索
    2. 百度学术搜索
    3. 万方数据库搜索
    4. CNKI搜索

    Article Metrics

    Article views(3272) PDF downloads(1668) Cited by()
    Proportional views
    Related

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return