Дефектні структури діоксиду титану як каталітичні центри
Анотація
В роботі проаналізовано просторову будову і електронну структуру дефектних та домішкових центрів поліморфних модифікацій діоксиду титану і їхній прояв у адсорбційних, каталітичних та фотокаталітичних процесах. Розглянуто роль різноманітних форм адсорбованого кисню в окисно-вiдновних реакціях за участю поверхні TiO2. Відомі з літератури результати експериментальних досліджень порівнюються із властивостями молекулярних і періодичних моделей об’ємної фази та поверхні діоксиду титану, одержаними методами квантової хімії.
Посилання
1. Zavodinsky V.G., Chibisov A.N. Influence of impurities on the stability and electronic states of titanium dioxide in the form of anatase. Physics of Solid State. 2009. 51(3): 507. https://doi.org/10.1134/S1063783409030123
2. Zhukov V.P., Shein I.R. Ab initio thermodynamic characteristics of the formation of oxygen vacancies, and boron, carbon, and nitrogen impurity centers in anatase. Physics of Solid State. 2018. 60(1): 37. https://doi.org/10.1134/S1063783418010304
3. Cromer D., Herrington K. The structures of anatase and rutile. J. Am. Chem. Soc. 1955. 77(18): 4708. https://doi.org/10.1021/ja01623a004
4. Mo S., Ching W. Electronic and optical properties of three phases of titanium dioxide: Rutile, anatase and brookite. Phys. Rev. B. 1995. 51(19): 13023. https://doi.org/10.1103/PhysRevB.51.13023
5. Ganguly A., Mondal A., Dhar J.Ch., Singh N.K., Choudhury S. Enhanced visible light absorption by TiO2 film patterned with Ag nanoparticles arrays. Physica E: Low-dimensional Systems and Nanostructures. 2013. 54: 326. https://doi.org/10.1016/j.physe.2013.07.019
6. Asahi R., Taga Y., Mannstadt W., Freeman A. Electronic and optical properties of anatase TiO2. Phys. Rev. B. 2000. 61(11): 7459. https://doi.org/10.1103/PhysRevB.61.7459
7. Landmann M., Rauls E., Schmidt W. The electronic structure and optical response of rutile, anatase and brookite TiO2. J. Phys. Condens. Matter. 2012. 24(19): 1. https://doi.org/10.1088/0953-8984/24/19/195503
8. Thompson T.L., Yates J.T. Surface Science Studies of the Photoactivation of TiO2 –New Photochemical Processes. Chem. Rev. 2006. 106(10): 4428. https://doi.org/10.1021/cr050172k
9. Tang H., Prasad K., Sanjines R., Schmid P., Levy F. Electrical and optical properties of TiO2 anatase thin films. J. Appl. Phys. 1994. 75(4): 2042. https://doi.org/10.1063/1.356306
10. Wang X., Feng Z., Shi J., Jia G. Trap states and carrier dynamics of TiO2 studied by photoluminescence spectroscopy under weak excitation condition. Phys. Chem. Chem. Phys. 2010. 12(26): 7083. https://doi.org/10.1039/b925277k
11. Anpo M., Shima T., Kodama S., Kubokawa Y. Photocatalytic hydrogenation of propyne with water on small–particle titania: size quantization effects and reaction. J. Phys. Chem. 1987. 91(16): 4305. https://doi.org/10.1021/j100300a021
12. Krylov O.V., Kiselev V.F. Adsorbtsiya i kataliz na perekhodnykh metallakh i ikh oksidakh. (Moscow: Khimiya, 1981). [in Russian].
13. Dalidchik F.I., Kovalevskiį S.A. On the observation of a single paramagnetic center in experiments with a scanning tunneling microscope. JETP Letters. 1998. 67(11): 965. https://doi.org/10.1134/1.567775
14. Krylov O.V., Shub B.R. Neravnovesnyye protsessy v katalize. (Moscow: Khimiya, 1990). [in Russian].
15. Pyryaeva A.P. Ph.D. (Phys.-math.) Thesis. (Novosibirsk, 2014). [in Russian].
16. Serikov T.M. Ph.D. (Phys.) Thesis. (Karaganda, 2017). [in Russian].
17. Serpone N., Lawless D., Khairutdinov R. Size effects on the photophysical properties of colloidal anatase TiO2 particles: size quantization or direct transitions in this indirect semiconductor. J. Phys. Chem. 1995. 99(45): 16646. https://doi.org/10.1021/j100045a026
18. Tang H., Berger H., Schmid P., Levy F. Optical properties of anatase (TiO2). Solid State Commun. 1994. 92(3): 267. https://doi.org/10.1016/0038-1098(94)90889-3
19. Kokorin A., Bahnemann D. Electron spin resonance of nanostructured oxide of nanostructured semicontuctors. In: Chemical Physics of Nanostructured Semiconductors. Chapter 8. (CRC Press, 2003). https://doi.org/10.1201/9781498708630
20. Becke A. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A. Gen. Phys. 1988. 38(6): 3098. https://doi.org/10.1103/PhysRevA.38.3098
21. Becke A. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993. 98(7): 5648. https://doi.org/10.1063/1.464913
22. Lee C., Yang W., Parr R. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B. 1988. 37: 785. https://doi.org/10.1103/PhysRevB.37.785
23. Weigend F., Ahlrichs R. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. Phys. Chem. Chem. Phys. 2005. 7(18): 3297. https://doi.org/10.1039/b508541a
24. Tyo E., Nossler M., Mitric R., Bonacic-Koutecky V., Castleman A. Reactivity of stoichiometric titanium oxide cations. Phys. Chem. Chem. Phys. 2011. 13(10): 4243. https://doi.org/10.1039/c0cp02170a
25. Janssens E., Santambrogio G., Brümmer M., Wöste L., Lievens P., Sauer J., Meijer G., Asmis K.R. Isomorphous substitution in bimetallic oxide clusters. Phys. Rev. Lett. 2006. 96(23): 233401. https://doi.org/10.1103/PhysRevLett.96.233401
26. Rassolov V., Pople J., Ratner M., Windus T. 6-31G* basis set for atoms K through Zn. J. Chem. Phys. 1998. 109: 1223. https://doi.org/10.1063/1.476673
27. Yin S., Bernstein E.R. Experimental and theoretical studies of H2O oxidation by neutral Ti2O4,5 clusters under visible light irradiation. Phys. Chem. Chem. Phys. 2014. 16(27): 13900. https://doi.org/10.1039/C4CP00097H
28. Zavodinsky V.G., Chibisov A.N. Influence of impurities on the stability and electronic states of titanium dioxide in the form of anatase. Physics of Solid State. 2009. 51(3): 507. https://doi.org/10.1134/S1063783409030123
29. Stashans A., Lunell S., Grimes R. Theoretical study of perfect and defective TiO2 crystals. J. Phys. Chem. Solids. 1996. 57(9): 1293. https://doi.org/10.1016/0022-3697(95)00321-5
30. Bockstedte M., Kley A., Neugebauer J., Scheffler M. Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics. Comput. Phys. Commun. 1997. 107(1–3): 187. https://doi.org/10.1016/S0010-4655(97)00117-3
31. Dabrowski J., Zavodinsky V.G., Mussig H.-J., Baierle R., Caldas M.J. Mechanism of dopant segregation to SiO2/Si (001) intertfaces. Phys. Rev. B. 2002. 65(24): 245305. https://doi.org/10.1103/PhysRevB.65.245305
32. Zavodinsky V.G. The mechanism of ionic conductivity in stabilized cubic zirconia. Physics of Solid State. 2004. 46(3): 453. https://doi.org/10.1134/1.1687859
33. Zavodinsky V.G., Chibisov A.N. Zirconia nanoparticles and nanostructured systems. Journal of Physics: Conference Series. 2006. 29: 173. https://doi.org/10.1088/1742-6596/29/1/033
34. Na-Phattalung S., Smith M.F., Kim K., Du M.H., Wie Se-Hu., Zhang S.B., Limpijumnong S. First-principles study of native defects in anatase TiO2. Phys. Rev. B. 2006. 73(12): 125205. https://doi.org/10.1103/PhysRevB.73.125205
35. Smirnova O.V., Grebenyuk A.G., Lobanov V.V. Quantum chemical calculatio ns on adsorption of O2 molecules on the anatase (001) surface. Surface. 2016. 8(23): 73. [in Ukrainian].
36. Smirnova O.V., Grebenyuk A.G., Linnik O.P., Chorna N.O., Lobanov V.V. Effect of nitrogen doping on the spatial and electronic structure of TiO2 thin films and on the efficiency of water molecules adsorption onto their surfaces. Scientific papers of NAUKMA. 2016. 183: 67.
37. Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki Sh., Matsunaga N., Nguyen K.A., Su Sh., Windus T.L., Dupuis M., Montgomery J.A. Jr. General atomic and molecular electronic-structure system: Review. J. Comput. Chem. 1993. 14(11): 1347. https://doi.org/10.1002/jcc.540141112
38. Berger H., Tang H., Levy F. Growth and Raman spectroscopic characterization of TiO2 anatase single crystals. J. Cryst. Growth. 1993. 130(1–2): 108. https://doi.org/10.1016/0022-0248(93)90842-K