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• W2131857788 abstract "Insights from molecular-level mechanisms of propranolol adsorption can further our understanding of the fate and transport of beta blockers in the environment. The motivation of our study is to explore the dynamic adsorption process of propranolol at the TiO2/aqueous interface on the molecular scale. Multiple complementary techniques including macroscopic adsorption experiments, flow-cell ATR-FTIR measurement, XPS, and quantum chemical calculations were used to study the adsorption mechanisms. Our results show that propranolol adsorption on TiO2 increased from 0.3 to 2.3 μmol/g in the pH range 5 to 9. The ATR-FTIR and XPS analysis indicated that the hydroxyl and amino groups of propranolol strongly interacted with the TiO2 surface. The DFT calculations suggested the molecular structure of surface complexes with hydrogen bonding and the charge transfer from propranolol to TiO2 surface upon adsorption." @default.
• W2131857788 created "2016-06-24" @default.
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• W2131857788 date "2013-03-11" @default.
• W2131857788 modified "2023-09-27" @default.
• W2131857788 title "Insights into Propranolol Adsorption on TiO₂: Spectroscopic and Molecular Modeling Study" @default.
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• W2131857788 doi "https://doi.org/10.1021/jp3121935" @default.
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