DFT study of binding and electron transfer from colorless aromatic pollutants to a TiO₂ nanocluster: Application to photocatalytic degradation under visible light irradiation

Scholarly Works

• Lakhdar, R.; Freyria, F. S.; Mousdis, G. A.; Bonelli, B.; Elghniji, K. Salicylic Acid-Modified Sm-TiO2 for Photoluminescence and Photocatalysis under Real Sunlight: Synergistic Effects between Ligand-to-Metal Charge Transfer (LMCT) and Sm3+ Dopant. The journal of physical chemistry. C, Nanomaterials and interfaces 2024, 128, 13445–13457. doi:10.1021/acs.jpcc.4c03459
• Mulay, M. R.; Martsinovich, N. Interaction of organic pollutants with TiO 2 : a density functional theory study of carboxylic acids on the anatase (101) surface. Molecular Physics 2023, 121. doi:10.1080/00268976.2023.2165981
• Du, H.; Wang, Q.; Chen, G.; wang, J. Photo/electro-catalytic degradation of micro- and nano-plastics by nanomaterials and corresponding degradation mechanism. TrAC Trends in Analytical Chemistry 2022, 157, 116815. doi:10.1016/j.trac.2022.116815
• Jayanthi, S.; Sarkar, D.; Taffa, D. H.; Yerushalmi, R. Photoreactivity of Deep VB Titania Attained Via Molecular Layer Deposition; Interplay of Metal Oxide Thin Film Built-in Strain and Molecular Effects. Topics in Catalysis 2020, 64, 297–312. doi:10.1007/s11244-020-01390-0
• Gorbachev, M. Y.; Gorinchoy, N. N.; Osipov, I. Accelerated decomposition of the fungicide, iprodione, on TiO2 surface under solar irradiation: experimental study and DFT mechanisms. Journal of environmental science and health. Part. B, Pesticides, food contaminants, and agricultural wastes 2020, 55, 876–888. doi:10.1080/03601234.2020.1790965
• Sharma, D.; Singh, T. A DFT study of polyaniline/ZnO nanocomposite as a photocatalyst for the reduction of methylene blue dye. Journal of Molecular Liquids 2019, 293, 111528. doi:10.1016/j.molliq.2019.111528
• Li, X.; Xu, H.; Shi, J.-L.; Hao, H.; Yuan, H.; Lang, X. Salicylic acid complexed with TiO2 for visible light-driven selective oxidation of amines into imines with air. Applied Catalysis B: Environmental 2019, 244, 758–766. doi:10.1016/j.apcatb.2018.11.090
• Oprea, C. I.; Gîrțu, M. A. Structure and Electronic Properties of TiO₂ Nanoclusters and Dye⁻Nanocluster Systems Appropriate to Model Hybrid Photovoltaic or Photocatalytic Applications. Nanomaterials (Basel, Switzerland) 2019, 9, 357. doi:10.3390/nano9030357
• Oprea, C. I.; Panait, P.; Abdelaal, R. M.; Cirtu, M. A. DFT Calculations of Structure and Optical Properties in Wide Band-Gap Semiconductor Clusters for Dye-Sensitized Solar Cells. In 2018 International Semiconductor Conference (CAS), IEEE, 2018; pp 17–26. doi:10.1109/smicnd.2018.8539813
• Osipov, I.; Gorbachev, M. Y.; Gorinchoy, N. N. Proton-induced accelerated decay of the fungicide, vinclozolin, on TiO2 surface under solar irradiation: Experimental and DFT study. Journal of environmental science and health. Part. B, Pesticides, food contaminants, and agricultural wastes 2017, 53, 222–228. doi:10.1080/03601234.2017.1410406
• Kantawong, T.; Lee, V. S.; Nimmanpipug, P. Anatase TiO2 (101) and wurtzite ZnO (001) modified polymer for visible light-photocatalytic efficiency enhancement. Integrated Ferroelectrics 2016, 175, 120–129. doi:10.1080/10584587.2016.1203221
• Fredin, L. A.; Wärnmark, K.; Sundström, V.; Persson, P. Molecular and Interfacial Calculations of Iron(II) Light Harvesters. ChemSusChem 2016, 9, 667–675. doi:10.1002/cssc.201600062
• Qi, K.; Zasada, F.; Piskorz, W.; Indyka, P.; Gryboś, J.; Trochowski, M.; Buchalska, M.; Kobielusz, M.; Macyk, W.; Sojka, Z. Self-Sensitized Photocatalytic Degradation of Colorless Organic Pollutants Attached to Rutile Nanorods—Experimental and Theoretical DFT+D Studies. The Journal of Physical Chemistry C 2016, 120, 5442–5456. doi:10.1021/acs.jpcc.5b10983
• Oprea, C. I.; Petcu, L. C.; Girtu, M. A. DFT study of binding and electron transfer from penicillin to a TiO2 nanocluster: Applications to photocatalytic degradation. In 2015 E-Health and Bioengineering Conference (EHB), IEEE, 2015; pp 1–4. doi:10.1109/ehb.2015.7391481
• Leong, K. H.; Chu, H. Y.; Ibrahim, S.; Saravanan, P. Palladium nanoparticles anchored to anatase TiO2 for enhanced surface plasmon resonance-stimulated, visible-light-driven photocatalytic activity. Beilstein journal of nanotechnology 2015, 6, 428–437. doi:10.3762/bjnano.6.43

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