Density functional theory for selecting modifiers for enhanced adsorption of tetracycline in water by biochar
作者机构：Department of Civil and Environmental Engineering and ConstructionUniversity of NevadaLas Vegas4505 S.Maryland ParkwayBox 454015Las VegasNV89154-4015USA Department of Chemistry and Chemical EngineeringLahore University of Management SciencesLahorePakistan
出 版 物：《Waste Disposal and Sustainable Energy》 (废弃物处置与可持续能源（英文）)
年 卷 期：2023年第5卷第1期
页 面：25-35页
核心收录：
学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学]
主 题：Tetracycline adsorption Modified biochar Density functional theory Adsorption energy Modifier screening
摘 要：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)NaOH-modified biochar(−2.20 eV)unmodified biochar(−1.56 eV)H3PO4-modified biochar(5.48 eV).The lower 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.
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