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

Waste Disposal & Sustainable Energy Pub Date : 2022-12-22 DOI:10.1007/s42768-022-00125-z

Sayeda Ummeh Masrura, Tauqeer Abbas, Hamed Heidari, Shams Razzak Rothee, Ahsan Javed, Eakalak Khan

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引用次数: 3

Abstract

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 organisms. One of the most promising methods for their removal is adsorption using biochar because it offers excellent adsorption potential and is both affordable and environmentally beneficial. However, raw biochar frequently has a low adsorption capacity due to its limited pore structure and unfavorable surface characteristics. Biochar surface modifications using modifiers such as H₃PO₄, KOH, and NaOH have improved the surface area and thereby the adsorption capacity. Experimental methods for assessing the effectiveness and adsorption mechanism of modified biochar are costly and time-consuming. Density 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 biochar. The 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 contaminant. This suggests that the adsorption of TC on KOH-modified biochar is more prolific and stable compared to the other biochar. This 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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生物炭对水中四环素增强吸附改性剂的密度泛函选择

随着抗生素消费量的增加，在废水和天然水中发现了抗生素及其代谢副产物，对人类和其他生物构成了重大威胁。利用生物炭吸附是最有前途的去除方法之一，因为它具有良好的吸附潜力，而且价格合理且对环境有益。然而，生生物炭由于其有限的孔隙结构和不利的表面特性，往往具有较低的吸附能力。使用H3PO4、KOH和NaOH等改性剂对生物炭进行表面改性，提高了表面积，从而提高了吸附能力。评价改性生物炭的有效性和吸附机理的实验方法既昂贵又耗时。采用密度泛函理论(DFT)研究了四环素(ttc)在未改性和改性生物炭上的界面相互作用及其吸附机理。DFT计算表明，TC在未改性和改性生物炭上的吸附能大小依次为:koh改性生物炭(−2.38 eV)< naoh改性生物炭(−2.20 eV)<未改性生物炭(−1.56 eV)< h3po4改性生物炭(5.48 eV)。较低的吸附能与吸附剂和污染物之间更强、更稳定的相互作用有关。这表明koh改性生物炭对TC的吸附比其他生物炭更加丰富和稳定。本研究揭示了改性生物炭吸附TC的机理，可为筛选具有吸附潜力的生物炭提供指导。图形抽象

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Waste Disposal & Sustainable Energy

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