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Theoretical study on the adsorption of phenol on activated carbon using density functional theory

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Abstract

Density functional theory (DFT) calculations performed at the PBE/DZP level using the DFT-D2 method were utilized to investigate the adsorption of phenol on pristine activated carbon (AC) and on activated carbon functionalized with OH, CHO, or COOH groups. Over the pristine AC, the phenol molecule undergoes weak physical adsorption due to van der Waals interactions between the aromatic part of the phenol and the basal planes of the AC. Among the three functional groups used to functionalize the AC, the carboxylic group was found to interact most strongly with the hydroxyl group of phenol. These results suggest that functionalized AC-COOH has great potential for use in environmental applications as an adsorbent of phenol molecules in aqueous phases.

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Acknowledgments

This work was supported by the Ministry of Training and Education under project number B2011-17- 03. The authors appreciate the financial support from grants B2011-17-03.

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Authors and Affiliations

  1. The University of Education, Hanoi, Vietnam

    Le Minh Cam, Le Van Khu & Nguyen Ngoc Ha

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  1. Le Minh Cam
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  2. Le Van Khu
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  3. Nguyen Ngoc Ha
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Correspondence to Le Minh Cam.

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Cam, L.M., Van Khu, L. & Ha, N.N. Theoretical study on the adsorption of phenol on activated carbon using density functional theory. J Mol Model 19, 4395–4402 (2013). https://doi.org/10.1007/s00894-013-1950-5

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  • DOI: https://doi.org/10.1007/s00894-013-1950-5

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