AUTHOR=Sun Xun , Chen Mingming , Lei Jiayu , Liu Xinran , Ke Xin , Liu Wengang , Wang Jingkuan , Gao Xiaodan , Liu Xin , Zhang Yun 

TITLE=How β-cyclodextrin- loaded mesoporous SiO2 nanospheres ensure efficient adsorption of rifampicin

JOURNAL=Frontiers in Chemistry

VOLUME=Volume 10 - 2022

YEAR=2022

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2022.1040435

DOI=10.3389/fchem.2022.1040435

ISSN=2296-2646

ABSTRACT=Abstract: In this study, β-cyclodextrin (β-CD) was loaded by an in situ synthesis method, β-CD@mesoporous SiO2 nanospheres (β-CD@mSi) with a monomer diameter of about 150 nm were prepared. The loading of β-CD reduces the specific surface area of mesoporous SiO2 nanospheres (mSi) and enhances the adsorption effect. When the temperature is 298 k, the removal efficiency of 100 mg/L rifampicin solution can reach 90%, and the adsorption capacity was 275.42 mg•g−1 at high concentration. Through the calculation and analysis of adsorption kinetics, adsorption isotherms and adsorption thermodynamics based on the experimental data, the reaction is a spontaneous endothermic reaction dominated by chemical adsorption. The electron transfer pathway, structure–activity relationship and energy between β-CD and rifampicin were investigated by quantum chemical calculations. The accuracy of the characterization test results to judge the adsorption mechanism was verified, to show the process of rifampicin removal by β-CD@mSi more clearly and convincingly. The simulation results show that π–π interaction plays a major interaction in the reaction process, followed by intermolecular hydrogen bonding and electrostatic interactions.