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Date Published: 09/12/2025
Abstract Views: 2
Issue
Vol. 15 No. Online First: Natural Sciences (in Vietnamese)
Section
Natural Sciences Issue (Vietnamese)
How to Cite
Nguyen, N. T., Ho, C. H., Ngo, T. H. N., Le, T. T. Q., & Pham, N. T. (2025). Adsoption of voltatile organic compounds on activated carbon surface: a DFT study. Dong Thap University Journal of Science, 15(Online First). https://dthujs.vn/index.php/dthujs/article/view/2319

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Adsoption of voltatile organic compounds on activated carbon surface: a DFT study

Ngoc Tri Nguyen1, , Cong Hau Ho2, Thi Hong Nhung Ngo2, Thi Tu Quyen Le2, Ngoc Thach Pham2
1 Lab of Computational Chemistry and Modelling, Faculty of Natural Sciences, Quy Nhon University, Quy Nhon City 590000, Viet Nam
2 Phòng thí nghiệm Hóa học tính toán và mô phỏng, Khoa Khoa học Tự nhiên, Trường Đại học Quy Nhơn

Main Article Content

Abstract

In this work, the shapes of stable structures for organic compounds adsorption on activated carbon (AC) surface at pure- and Fe/Zn-doped states are obtained at the PBEPBE/6-31G(d) level of theory. The binding between sites of molecules and surface is focused on ring center and functional groups. For doped surfaces (Fe@AC, Zn@AC), the stable interactions are formed favorably at Fe/Zn sites and functional groups. The adsorption energy values of molecules adsorption on surfaces range from -6.2 to -8.3 kJ.mol-1 for AC and from -7.4 to -49.3 kJ.mol-1 for Zn@AC and -166.3 to -292.7 kJ.mol-1 for Fe@AC. It is noticeable that the AIM and NBO results indicate the existence and strength of intermolecular interactions upon complexation. The H‧‧‧C*/π weak forces play an important role to the strength of configurations for AC. Besides, the O‧‧‧Fe/Zn electrostatic interactions with partly covalent nature contribute significantly to the stability of configurations for Fe/Zn doped AC. The addition of Fe onto AC enhances the adsorption ability of organic molecules as compared to Zn-doping. 

Keywords

DFT, Adsorption, VOC, Activated carbon.

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This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

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