CHEMISORPTION OF ENROFLOXACIN ON RUTILE-TIO2 (110) SURFACE: A THEORETICAL INVESTIGATION
Keywords:Adsorption, rutile TiO¬2 (110), enrofloxacin, DFT calculations
AbstractWe investigated the adsorption of enrofloxacin (ENR) antibiotic on rutile-TiO2 (r-TiO2) (110) surface using DFT calculations. Stable configurations of the adsorption of ENR on r-TiO2 (110) were observed. The origin and role of interactions in stablizing the configurations are thoroughly analyzed using NBO and AIM analyses. Obtained results indicate that the adsorption process is characterized as a strong chemisorption with an associated energy of ca. -35.1 kcal.mol-1 for the most stable configuration. Quantum chemical analysis shows that the stability of configurations is mainly determined by >C=O∙∙∙Ti5f electrostatic interaction along with supplement of H∙∙∙Ob hydrogen bond.
Carp O., Huisman C.L., Reller A., Photoinduced Reactivity of Titanium Oxide, Prog. Solid State Chem., 32 (2004) 33–177.
Fujishima A., Zhang X., Tryk D.A., TiO2 Photocatalysis and Related Surface Phenomena, Surf. Sci. Rep., 63 (2008) 515–582.
Diebold U., The surface science of titanium dioxide, Surf. Sci. Rep., 48 (2003) 53-229.
Pang C.L., Lindsay R., Thornton G., Chemical Reactions on Rutile TiO2 (110), Chem. Soc. Rev., 37 (2008) 2328-2353.
Qing G., Chuanyao Z., Zhibo M., Zefeng R., Hongjun F. and Xueming Y., Elementary Chemical Reactions in Surface Photocatalysis, Annu. Rev. Phys. Chem., 69 (2018) 451-472.
Tillotson M. J., Brett P. M., Bennett R. A., Crespo R. G., Adsorption of Organic Molecules at the TiO2 (110) Surface: The Effect of van der Waals Interactions, Surf. Scie., 632 (2015) 142-153.
Henderson M.A., Lyubinetsky I., Molecular-level Insights into Photocatalysis from Scanning Probe Microscopy Studies on TiO2 (110), Chem. Rev., 113 (2013) 4428–4455.
Yadav S., Goel N., Kumar V., Tikoo K. and Singhal S., Removal of Fluoroquinolone from Aqueous Solution using Graphene Oxide: Experimental And Computational Elucidation, Environ. Sci. Pollut. Res., 25 (2018) 2942–2957.
Otker H. M. and Balcioglu I. A., Adsorption and Degradation of Enrofloxacin, a Veterinary Antibiotic on natural Zeolite, J. Hazar. Mater., 122 (2005) 251-258.
Chamani M., Panahi H. A., Tayebi P., Aminafshar M. and Sadeghi A. A., Kinetic and Adsorption Study of Enrofloxacin from Aqueous Solutions by Modified Magnetic (Fe3O4) Nano-particles, European Journal of Experimental Biology, 3 (4) (2013) 35-42.
Jurgen Hafner, Ab-Initio Simulations of Materials Using VASP: Density-Functional Theory and Beyond, J. Comput. Chem., 29 (2008) 2044–2078.
Perdew J. P., Burke K., Ernzerhof M., Generalized Gradient Approximation Made Simple, Phys. Rev. Lett., 77 (1996) 3865-3868.
Frisch M. J., Trucks G. W., Schlegel H. B, Scuseria G. E., Robb M. A., Cheeseman J. R., Pople J. A., Gaussian 09 (Revision B.01), Wallingford, CT: Gaussian (2010).
Bader R. F. W., Atoms in molecules: A quantum theory, Oxford: Oxford University Press (1990).
Zhang Y., Zhang C. R., Wang W., Gong J. J., Liu Z. J., Chen H. S., Density Functional Theory Study Of Α-Cyanoacrylic Acid Adsorbed on Rutile TiO2 (110) Surface, Comput. Theor. Chem., 1095 (2016) 125-133.
Manzhos S., Giorgi G. and Yamashita K., A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania, Molecules, 20 (2) (2015) 3371-3388.
A. J. P. Carvalho, A. V. Dordio, J. P. P. Ramalho, A DFT study on the adsorption of benzodiazepines to vermiculite surfaces, J. Mol. Model, 20 (2014) 2336 (1-8).
Nguyen Ngoc Tri, A. J. P. Carvalho, A. V. Dordio, Minh Tho Nguyen and Nguyen Tien Trung, Insight into the Adsorption of Chloramphenicol on a Vermiculite Surface, Chem. Phys. Lett., 699 (2018) 107-114.
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