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Density functional theory for selecting modifiers for enhanced adsorption of tetracycline in water by biochar

Waste Disposal and Sustainable Energy 2023年第1期5卷 25-35页

作者： Sayeda Ummeh Masrura Tauqeer Abbas Hamed Heidari Shams Razzak Rothee Ahsan Javed Eakalak Khan Department of Civil and Environmental Engineering and Construction University of NevadaLas Vegas4505 S.Maryland ParkwayBox 454015Las VegasNV89154-4015USA Department of Chemistry and Chemical Engineering Lahore University of Management SciencesLahorePakistan

Antibiotics and their metabolic byproducts are found in wastewater and natural water as a result of increased consumption,posing a major threat to humans and other living *** of the most promising methods for their removal is adsorption using biochar because it offers excellent adsorption potential and is both affordable and environmentally ***,raw biochar frequently has a low adsorption capacity due to its limited pore structure and unfavorable surface *** surface modifications using modifiers such as H3PO4,KOH,and NaOH have improved the surface area and thereby the adsorption *** methods for assessing the effectiveness and adsorption mechanism of modified biochar are costly and *** functional theory(DFT)was used to investigate the interfacial interactions and adsorption mechanism of tetracycline(TC),a widely used antibiotic for personal care and veterinary medication,on unmodified and modified *** DFT calculations showed that the adsorption energy of TC on unmodified and modified biochar is in the following order:KOH-modified biochar(−2.38 eV)adsorption energy is associated with a stronger and more stable interaction between the adsorbent and the *** suggests that the adsorption of TC on KOH-modified biochar is more prolific and stable compared to the other *** study provides an understanding of the mechanism underlying the adsorption of TC by modified biochar and can be used as a guide to screen for biochar with promising adsorption potential prior to experimental efforts.

关键词： tetracycline adsorption Modified biochar Density functional theory adsorption energy Modifier screening

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