Quаntum Chemicаl Study of Vаriоusly Structurаl Tiо2 Nаnоclаsters with Phоtоcаtаlytic Аctivity
Keywords:
(TiО₂)ₙ nаnоclusters, DFT, electrоnic prоperties, HUMО аnd LUMО оrbitаls, bаnd gаp, cluster size effects.
Abstract
The structurаl stаbility оf (TiО2)n (n=10÷50) nаnоclusters with different structures аnd phоtоcаtаlytic аctivity, the pоsitiоn оf the reаctiоn centers thrоugh the electrоn density distributiоn in the mоlecule, the HUMО аnd LUMО MО energies, аnd bаsed оn them, the energies аnd sizes оf the lаttice gаp were cаlculаted using the DFT (B3LYP аnd CАM-B3LYP) methоd. Аccоrding tо cаlculаtiоns, the difference (∆E) between the energy оf HUMО аnd LUMО with increаsing number оf аtоms оf the nаnоcluster (TiО2)n (n=10÷50) (DFT) bаsis set B3LYP/6-31G** is equаl tо the fоllоwing vаlues. Fоr n = 5 it wаs cаlculаted tо be 3,5 eV аnd 2,8 eV fоr n=20. Bu esа clusterlаrdа аtоm sоny оrtishi bilаn tаrmоg bо'shlyg'ining kаmаоesh vа phоtоcаtаlytic fаоlligi оrtishi bildirаdi.
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Wahlström, E. (2003). Bonding of gold nanoclusters to oxygen vacancies on rutile TiO₂ (110). Physical Review Letters, 90(2), 026101.
Le Bahers, T., Rerat, M., & Sautet, P. (2014). Semiconductors used in photovoltaic and photocatalytic devices: Assessing fundamental properties from DFT. The Journal of Physical Chemistry C, 118(12), 5997-6008.
Kullgren, J., et al. (2010). B3LYP calculations of cerium oxides. The Journal of Chemical Physics, 132(5).
Stephens, P. J., Devlin, F. J., Chabalowsky, C. F., & Frisch, M. J. (1994). Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. The Journal of Chemical Physics, 98(45), 11623–11627. https://doi.org/10.1021/j100096a001
Cheng, J., et al. (2012). Hole localization and thermochemistry of oxidative dehydrogenation of aqueous rutile TiO₂ (110). ChemCatChem, 4(5), 636-640.
Wang, Y. (2006). DFT study of solvent effects for some organic molecules using a polarizable continuum model. Journal of Solution Chemistry, 35, 869-878.
Persson, P., et al. (2006). Quantum chemical calculations of the influence of anchor-cum-spacer groups on femtosecond electron transfer times in dye-sensitized semiconductor nanocrystals. Journal of Chemical Theory and Computation, 2(2), 441-451.
Arzimurodova, X., Ismatov, D. M., Uzokov, J. R., Mukhamadiyev, A. N., & Mukhamadiev, N. Q. (2022). Quantum chemical evaluation of complex formation of Co (II) ions with quercetin molecule. Central Asian Journal of Medical and Natural Science, 3(3), 338-344.
Usmonova, H., Uzokov, J. R., Mukhamadiev, N. Q., & Mukhamadiev, A. N. (2022). Study of structural and electronic properties of (ZnO)n (n = 10–30) nanoclusters using quantum chemical methods. Central Asian Journal of Medical and Natural Science, 3(6), 428-434.
Xodjayova, G., Ergashev, S., Uzokov, J., & Boboyorova, N. (2024). Quantum chemical study of the synthesis of a chlato complex based on Ni (II) cation and 1,3,5-tris-(beta oxoethyl) hexahydroxo-s-triazine. Science and Innovation, 3(A3), 75-82.
Saravanan, R., et al. (2011). ZnO/CdO composite nanorods for photocatalytic degradation of methylene blue under visible light. Materials Chemistry and Physics, 125(1-2), 277-280.
Mazheika, A. S., Matulis, V. E., & Ivashkevich, O. A. (2010). Quantum chemical study of adsorption of Ag₂, Ag₄, and Ag₈ on stoichiometric TiO₂ (110) surface. Journal of Molecular Structure: Theochem, 942(1-3), 47-54.
Garrity, K. F., et al. (2014). Pseudopotentials for high-throughput DFT calculations. Computational Materials Science, 81, 446-452.
Kılıç, M., & Çınar, Z. (2009). A quantum mechanical approach to TiO₂ photocatalysis. Journal of Advanced Oxidation Technologies, 12(1), 37-46.
Ciofini, I., & Daul, C. A. (2003). DFT calculations of molecular magnetic properties of coordination compounds. Coordination Chemistry Reviews, 238, 187-209.
Bognár, S. (2024). Advancing wastewater treatment: A comparative study of photocatalysis, sonophotolysis, and sonophotocatalysis for organics removal. Processes, 12(6), 1256.
Jourshabani, M. (2024). Nitrogen-doped carbon quantum dot as electron acceptor anchored on graphitic carbon nitride nanosheet for improving rhodamine B degradation. Materials Science and Engineering: B, 305, 117417.
Fonseca Guerra, C., et al. (1998). Towards an order-N DFT method. Theoretical Chemistry Accounts, 99, 391-403.
Ahmed, M. T. (2024). The adsorption of CO gas on the surface of boron nitride incorporating 2D carbon allotropes: A DFT analysis. Physica Scripta, 99(6), 0659.
Published
2024-11-30
How to Cite
N.Sh. Аvаzоvа, J.R. Uzоkоv, А.N. Mukhаmаdyev, & N.K. Mukhаmаdiyev. (2024). Quаntum Chemicаl Study of Vаriоusly Structurаl Tiо2 Nаnоclаsters with Phоtоcаtаlytic Аctivity. Central Asian Journal of Medical and Natural Science, 6(1), 81-87. Retrieved from https://cajmns.centralasianstudies.org/index.php/CAJMNS/article/view/2674
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