• Trung Tien Nguyen 170 An Duong Vuong, Quy Nhon city, Binh Dinh province
  • Tri Ngoc Nguyen 170 An Duong Vuong, Quy Nhon city, Binh Dinh province
  • Dai Quoc Ho 170 An Duong Vuong, Quy Nhon city, Binh Dinh province



Adsorption, rutile TiO¬2 (110), enrofloxacin, DFT calculations


We investigated the adsorption of enrofloxacin (ENR) antibiotic on rutile-TiO2 (r-TiO) (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.


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Author Biography

Trung Tien Nguyen, 170 An Duong Vuong, Quy Nhon city, Binh Dinh province

Hoá tính toán

Hoá lý thuyết và Hoá lý

PGS. TS. Chuyên ngành Hoá lí thuyết và Hoá lí; Phó trưởng khoa Hoá học


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How to Cite

Nguyen, T. T., Nguyen, T. N., & Ho, D. Q. (2019). CHEMISORPTION OF ENROFLOXACIN ON RUTILE-TIO2 (110) SURFACE: A THEORETICAL INVESTIGATION. Vietnam Journal of Science and Technology, 57(4), 449.