Adsorption of 17α-ethynyl estradiol and β-estradiol on graphene oxide surface: An experimental and computational study

Add time:07/27/2019    Source:sciencedirect.com

Adsorption of endocrine disrupting chemicals (EDCs) such as 17α-ethynyl estradiol and β-estradiol on sp2 hybridized graphene oxide (GO) sheets as an efficient adsorbent was carried out. The effect of different experimental parameters such as the concentration of adsorbent and adsorbate as well as pH of the medium were investigated. It was observed that both 17α-ethynyl estradiol and β-estradiol molecules interact with the aromatic skeleton of graphene oxide ring by hydrogen bonding and electrostatic interactions between the oxygen containing functional groups of GO and OH groups of micropollutant molecules in addition to π-π interactions between the π-electrons of graphene oxide and the aromatic rings of the micropollutant molecules. It was found that the adsorption was facilitated in acidic medium and maximum adsorption efficiency of GO was found to be 98.46% and 97.19% for 17α-ethynyl estradiol and β-estradiol, respectively at pH 3 within 50 min. Classical molecular dynamics (MD) simulations were performed to analyze the adsorption process in the molecular level to support the experimental findings. The results obtained from the computational study show good agreement with the experimental findings.

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