[1]
|
周诗文. 掺杂二氧化钛可见光催化活性的密度泛函研究[D]: [博士学位论文]. 长沙: 湖南大学, 2016.
|
[2]
|
林俏露. 本征缺陷与Cu离子注入对单晶TiO2及ZnO磁性的影响[D]: [博士学位论文]. 兰州: 兰州大学, 2019.
|
[3]
|
Hashimoto, K., Irie, H. and Fujishima, A. (2005) TiO2 Photocatalysis: A Historical Overview and Future Prospects. Japanese Journal of Applied Physics, 44, 8269-8285. https://doi.org/10.1143/JJAP.44.8269
|
[4]
|
Choe, S.H., Yu, C.J., Ri, K.C., Kim, J.S., Jong, U.G., Kye, Y.H. and Hong, S.N. (2019) First-Principles Study of NaxTiO2 with Trigonal Bipyramid Structures: An Insight into Sodium-Ion Battery Anode Applications. Physical Chemistry Chemical Physics, 21, 8408-8417. https://doi.org/10.1039/C9CP00267G
|
[5]
|
Singh, S. and Tripathi, M.N. (2017) Electronic Structure and Optical Properties of Prominent Phases of TiO2: First- Principles Study. Pramana—Journal of Physics, 89, 5-10. https://doi.org/10.1007/s12043-017-1400-5
|
[6]
|
孙桂鹏. 掺杂及空位缺陷对SnO2和TiO2光电性能的影响[D]: [博士学位论文]. 烟台: 鲁东大学, 2016.
|
[7]
|
Li, X., Shi, J., Chen, H., Wan, R., Leng, C., Chen, S. and Lei, Y. (2017) A DFT Study on the Modification Mechanism of (Cr, C) Co-Doping for the Electronic and Optical Properties of Anatase TiO2. Computational Materials Science, 129, 295-303. https://doi.org/10.1016/j.commatsci.2016.12.029
|
[8]
|
李健, 周勇. 蜜度泛函理论[M]. 北京: 国防工业出版社, 2014: 1-31.
|
[9]
|
谌祺, 郭瑞强, 张黎楠, 夏卫生. 材料缺陷的先进计算-电子结构方法[M]. 北京: 国防工业出版社, 2015: 57-97.
|
[10]
|
Bai, Y., Zhang, Q., Zheng, F., Yang, Y., Meng, Q., Zhu, L. and Wang, B. (2017) First-Principles Study on Co-Doping Effect to Enhance Photocatalytic Activity of Anatase TiO2. International Journal of Modern Physics B, 31, 37-48.
https://doi.org/10.1142/S0217979217500369
|
[11]
|
Muhammady, S., Nurfani, E., Kurniawan, R., Sutjahja, I.M., Winata, T. and Darma, Y. (2017) The Effect of Ta Dopant on the Electronic and Optical Properties of Anatase TiO2: A First-Principles Study. Materials Research Express, 4, Article ID: 024002. https://doi.org/10.1088/2053-1591/aa5733
|
[12]
|
Ren, D., Li, H. and Cheng, X. (2015) Tailoring the Electronic and Optical Properties of Anatase TiO2 by (S, Nb) Co-Doping from a DFT plus U Calculation. Solid State Communications, 223, 54-59.
https://doi.org/10.1016/j.ssc.2015.09.011
|
[13]
|
Chen, H., Li, X., Wan, R., Kao-Walter, S., Lei, Y. and Leng, C. (2018) A DFT Study on Modification Mechanism of (N, S) Interstitial Co-Dopedrutile TiO2. Chemical Physics Letters, 695, 8-18.
https://doi.org/10.1016/j.cplett.2018.01.044
|
[14]
|
Chen H., Li, X. and Wan, R. (2017) Theoretical Studies on the Electronic Structure and Optical Absorption Property of (Ni, C) Co-Doped Anatase TiO2. Computational Condensed Matter, 13, 16-28.
https://doi.org/10.1016/j.cocom.2017.08.005
|
[15]
|
Li, X., Shi, J., Chen, H., Wan, R., Leng, C. and Lei, Y. (2016) Electronic and Optical Properties Study on Fe-B Co- Doped Anatase TiO2. Chemical Physics, 477, 52-60. https://doi.org/10.1016/j.chemphys.2016.08.028
|
[16]
|
Chermahini, A.N., Hosseinzadeh, B., Beni, A.S., Teimouri, A. and Moradi, M. (2014) A Periodic Density Functional Theory Study of Tetrazole Adsorption on Anatase Surfaces: Potential Application of Tetrazole Rings in Dye-Sensitized Solar Cells. Journal of Molecular Modeling, 20, 2086. https://doi.org/10.1007/s00894-014-2086-y
|
[17]
|
Prajongtat, P., Suramitr, S., Nokbin, S., Nakajima, K., Mitsuke, K. and Hannongbua, S. (2017) Density Functional Theory Study of Adsorption Geometries and Electronic Structures of Azo-Dye-Based Molecules on Anatase TiO2, Surface for Dye-Sensitized Solar Cell Applications. Journal of Molecular Graphics and Modelling, 76, 551-561.
https://doi.org/10.1016/j.jmgm.2017.06.002
|
[18]
|
Yao, M., Ji, Y., Wang, H., Ao, Z., Li, G. and An, T. (2017) The Adsorption Mechanisms of Typical Carbonyl-Con- taining Volatile Organic Compounds on Anatase TiO2 (001) Surface: A DFT Investigation. The Journal of Physical Chemistry C, 121, 13717-13722. https://doi.org/10.1021/acs.jpcc.7b02964
|
[19]
|
Zhang, X., Chen, Q., Hu, W. and Zhang, J. (2013) A DFT Study of SF6 Decomposed Gas Adsorption on an Anatase (101) Surface. Applied Surface Science, 286, 47-53. https://doi.org/10.1016/j.apsusc.2013.09.005
|
[20]
|
Varilla, L.A.A., Seriani, N. and Montoya, J.A. (2019) Molecular Adsorption and Dissociation of CO2 on TiO2 Anatase (001) Activated by Oxygen Vacancies. Journal of Molecular Modeling, 25, 231-238.
https://doi.org/10.1007/s00894-019-4103-7
|
[21]
|
Chetri, P., Basyach, P. and Choudhury, A. (2014) Structural, Optical and Photocatalytic Properties of TiO2/SnO2 and SnO2/TiO2 Core-Shell Nanocomposites, an Experimental and DFT Investigation. Chemical Physics, 434, 1-10.
https://doi.org/10.1016/j.chemphys.2014.02.007
|
[22]
|
焦俊荣. W掺杂及WO3复合TiO2的磁性能和光学性能研究[D]: [博士学位论文]. 太原: 太原科技大学, 2014.
|
[23]
|
Xie, K., Jia, Q., Wang, Y., Zhang, W. and Xu, J. (2018) The Electronic Structure and Optical Properties of Anatase TiO2 with Rare Earth Metal Dopants from First-Principles Calculations. Materials, 11, 179-187.
https://doi.org/10.3390/ma11020179
|
[24]
|
Yan, C., Zeng, Q., Zhu, J. and Cao, Q. (2019) Influence of Zr-S Co-Doping on the Electronic Structure and Optical Properties of Anatase TiO2: First-Principles GGA + U Method. Applied Physics A, 125, 121-129.
https://doi.org/10.1007/s00339-019-2416-0
|
[25]
|
徐天华. 计算机模拟方法在TiO2掺杂研究中的应用[D]: [博士学位论文]. 杭州: 浙江大学, 2006.
|
[26]
|
Jin, C., Dai, Y., Wei, W., Ma, X.C., Li, M.M. and Huang, B.B. (2017) Effects of Single Metal Atom (Pt, Pd, Rh and Ru) Adsorption on the Photocatalytic Properties of Anatase TiO2. Applied Surface Science, 426, 639-646.
https://doi.org/10.1016/j.apsusc.2017.07.065
|
[27]
|
Xing, J., Chen, J., Li, Y., Yuan, W., Zhou, Y., Zheng, L., Wang, H., Hu, P., Wang, Y., Zhao, H., Wang, Y. and Yang, H. (2014) Stable Isolated Metal Atoms as Activesites for Photocatalytic Hydrogen Evolution. Chemistry—A European Journal, 20, 2138-2144. https://doi.org/10.1002/chem.201303366
|
[28]
|
Burdett, J.K., Hughbanks, T., Miller, G.J., et al. (1987) Structural-Electronic Relationships in Inorganic Solids: Powder Neutron Diffraction Studies of the Rutile and Anatase Polymorphs of Titanium Dioxide at 15 and 295 K. Journal of the American Chemical Society, 109, 3639-3646. https://doi.org/10.1021/ja00246a021
|
[29]
|
Duan, Y., Fu, N., Liu, Q., et al. (2012) Sn-Doped TiO2 Photoanode for Dye-Sensitized Solar Cells. Physical Chemistry C, 116, 8888-8893. https://doi.org/10.1021/jp212517k
|
[30]
|
Zhang, S.T., Li, C.M., Yan, H., Wei, M., Evans, D.G. and Duan, X. (2014) Density Functional Theory Study on the Metal-Support Interaction between Ru Cluster and Anatase TiO2 (101) Surface. Physical Chemistry C, 118, 514-3522.
https://doi.org/10.1021/jp409627p
|
[31]
|
Chen, H.Y.T., Tosoni, S. and Pacchioni, G. (2015) Adsorption of Ruthenium Atoms and Clusters on Anatase TiO2 and Tetragonal ZrO2 (101) Surfaces: A Comparative DFT Study. Physical Chemistry C, 119, 10856-10868.
https://doi.org/10.1021/jp510468f
|
[32]
|
Zhou, Y., Muhich, C.L., Neltner, B.T., Weimer, A.W. and Musgrave, C.B. (2012) Growth of Pt Particles on the Anatase TiO2 (101) Surface. Physical Chemistry C, 116, 12114-12123. https://doi.org/10.1021/jp302273m
|
[33]
|
Gao, G., Jiao, Y., Waclawik, E.R. and Du, A. (2016) Single Atom (Pd/Pt) Supported Ongraphitic Carbon Nitride as an Efficient Photocatalyst for Visible-Light Reduction of Carbon Dioxide. Journal of the American Chemical Society, 138, 6292-6297. https://doi.org/10.1021/jacs.6b02692
|
[34]
|
Sathish, M., Viswanathan, B. and Viswanath, R.P. (2006) Alternate Synthetic Strategy for the Preparation of CdS Nanoparticles and Its Exploitation for Water Splitting. International Journal of Hydrogen Energy, 31, 891-898.
https://doi.org/10.1016/j.ijhydene.2005.08.002
|
[35]
|
Linsebigler, A.L., Lu, G. and Yates, J.T. (1995) Photocatalysis on TiO2 Surfaces: Principles, Mechanisms, and Selected Results. Chemical Reviews, 95, 735-758. https://doi.org/10.1021/cr00035a013
|
[36]
|
Deák, P., Kullgren, J., Aradi, B., Frauenheim, T. and Kavan, L. (2016) Water Splitting and the Band Edge Positions of TiO2. Electrochimica Acta, 199, 27-34. https://doi.org/10.1016/j.electacta.2016.03.122
|
[37]
|
Selcuk, M.Z., Boroglu, M.S. and Boz, I. (2012) Hydrogen Production by Photocatalytic Water-Splitting Using Nitrogen and Metal Co-Doped TiO2 Powder Photocatalyst. Reaction Kinetics, Mechanisms, and Catalysis, 106, 313-324.
https://doi.org/10.1007/s11144-012-0434-4
|