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Effect of oxygen functional groups on competitive adsorption of benzene and water on carbon materials: Density functional theory study by Haiqian Zhao; Ziyu Tang; Mingqi He; Xue Yang; Shiwei Lai; Kaibo An; Shuaishuai Han; Zhibin Qu; Wei Zhou; Zhonghua Wang is a Environmental Science article available to read on EtoBox.
What is Effect of oxygen functional groups on competitive adsorption of benzene and water on carbon materials: Density functional theory study about?
It is important to study the effect of oxygen-containing functional groups on the competitive adsorption mechanism of benzene and water on the surface of carbon materials, and to directional modification of activated carbon to improve its selective adsorption of benzene in air. In this study, the adsorption characteristics of benzene and water on original and linked ester, carboxyl, hydroxyl, carbon materials linked by ether groups were calculated by quantum chemical simulation based on density functional theory. The types and proportions of weak interactions in the adsorption process were calculated by energy decomposition analysis, and the adsorption mechanism of carbon materials for water and benzene was described. The influence and contribution of oxygen-containing functional groups on the adsorption of benzene and water were further analyzed by van der Waals potential and electrostatic potential, respectively, so as to determine the difference in the adsorption effect of different types of oxygen-containing functional groups on the two molecules. It was found that the carboxyl group has a great influence on the hydrophilicity of carbon materials, and the electrostatic potentia
Who reads Effect of oxygen functional groups on competitive adsorption of benzene and water on carbon materials: Density functional theory study?
It is typically read by researchers, students, and practitioners in Environmental Science.
- Author
- Haiqian Zhao; Ziyu Tang; Mingqi He; Xue Yang; Shiwei Lai; Kaibo An; Shuaishuai Han; Zhibin Qu; Wei Zhou; Zhonghua Wang
- Publisher
- Elsevier BV
- Published
- 2023
- Language
- EN
- Field
- Environmental Science (Physical Sciences)