Adsorption of 2-aminobenzothiazole and para-toluenesulphonamide on kaolinite and montmorillonite surfaces: study using density functional theory (DFT)
Abstract
2-Aminobenzothiazole (aBTH) and para-toluene sulphonamide (pTSA) are classified as high-production-volume, toxic and persistent emerging pollutants originating from industrial and agricultural activities. As a result, their presence in aquatic environments poses environmental and health risks, making it necessary to develop effective methods for their removal, such as trapping them in absorbent materials. In this study, two pollutants (aBTH and pTSA) on two clay mineral surfaces, namely kaolinite and magnesium-substituted montmorillonite bearing Ca2+ compensating cations at the surface, were investigated. Using density functional theory (DFT), Car–Parrinello molecular dynamics simulations were employed to explore the potential energy surfaces, followed by static calculations to obtain energetic properties. The results indicate that, on kaolinite, the adsorption of both aBTH and pTSA occurs predominantly through the formation of hydrogen bonds. In contrast, on montmorillonite, the adsorption is dominated by electrostatic interactions with Ca2+ cations, which play a key role in the stability of the formed complexes. The calculated adsorption energies indicate that aBTH and pTSA bind more strongly to montmorillonite than to kaolinite. For the most stable studied complexes, Mont–aBTH (1oD) and Mont–pTSA (1p), the values reach −36.3 and −37.7 kcal mol−1, respectively, while on kaolinite, they rise to −24.9 kcal mol−1 for kao–aBTH (1pD) and −27.1 kcal mol−1 for kao–pTSA (1p). The stronger adsorption energies on Mont originate from the interaction between one heteroatom of the pollutants (cycle N or O) and one compensating Ca2+ cation present on the clay surface. Moreover, adsorption of a pollutant at a clay surface causes local structural rearrangements at interacting sites with a larger impact on kaolinite (Hb) than on montmorillonite (Ob and Ca2+ cations). The results also provide important information such as the preferred pollutant orientation on the surface. Furthermore, this study highlights the decisive role of compensating ions in the adsorption, suggesting that calcium-rich montmorillonite is a particularly efficient mineral for trapping these contaminants.
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BibTeX
@article{konate2026adsorption,
title = {{Adsorption of 2-aminobenzothiazole and para-toluenesulphonamide on kaolinite and montmorillonite surfaces: study using density functional theory (DFT)}},
author = {Abdoulaye Konaté and Affoué Lucie Bédé and Mariam Leila Bakayoko and Fabienne Bessac and Sophie Hoyau},
journal = {RSC Applied Interfaces},
year = {2026},
month = jul,
doi = {10.1039/d6lf00183a},
url = {https://hal.science/hal-05799539v1},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Adsorption of 2-aminobenzothiazole and para-toluenesulphonamide on kaolinite and montmorillonite surfaces: study using density functional theory (DFT)
AU - Abdoulaye Konaté
AU - Affoué Lucie Bédé
AU - Mariam Leila Bakayoko
AU - Fabienne Bessac
AU - Sophie Hoyau
PY - 2026
DA - 2026/07/13
JO - RSC Applied Interfaces
DO - 10.1039/d6lf00183a
UR - https://hal.science/hal-05799539v1
AB - 2-Aminobenzothiazole (aBTH) and para-toluene sulphonamide (pTSA) are classified as high-production-volume, toxic and persistent emerging pollutants originating from industrial and agricultural activities. As a result, their presence in aquatic environments poses environmental and health risks, making it necessary to develop effective methods for their removal, such as trapping them in absorbent materials. In this study, two pollutants (aBTH and pTSA) on two clay mineral surfaces, namely kaolinite and magnesium-substituted montmorillonite bearing Ca2+ compensating cations at the surface, were investigated. Using density functional theory (DFT), Car–Parrinello molecular dynamics simulations were employed to explore the potential energy surfaces, followed by static calculations to obtain energetic properties. The results indicate that, on kaolinite, the adsorption of both aBTH and pTSA occurs predominantly through the formation of hydrogen bonds. In contrast, on montmorillonite, the adsorption is dominated by electrostatic interactions with Ca2+ cations, which play a key role in the stability of the formed complexes. The calculated adsorption energies indicate that aBTH and pTSA bind more strongly to montmorillonite than to kaolinite. For the most stable studied complexes, Mont–aBTH (1oD) and Mont–pTSA (1p), the values reach −36.3 and −37.7 kcal mol−1, respectively, while on kaolinite, they rise to −24.9 kcal mol−1 for kao–aBTH (1pD) and −27.1 kcal mol−1 for kao–pTSA (1p). The stronger adsorption energies on Mont originate from the interaction between one heteroatom of the pollutants (cycle N or O) and one compensating Ca2+ cation present on the clay surface. Moreover, adsorption of a pollutant at a clay surface causes local structural rearrangements at interacting sites with a larger impact on kaolinite (Hb) than on montmorillonite (Ob and Ca2+ cations). The results also provide important information such as the preferred pollutant orientation on the surface. Furthermore, this study highlights the decisive role of compensating ions in the adsorption, suggesting that calcium-rich montmorillonite is a particularly efficient mineral for trapping these contaminants.
SN - 2755-3701
ER -