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Investigation on the Mechanism of PAL (100) Surface Modified by APTES

The interfacial mechanism has always been a concern for 3-aminopropyltriethoxysilane (APTES)-grafted palygorskite (PAL). In this research, the mechanism of graft modification for grafting of APTES to the surface of PAL (100) was studied using density functional theory (DFT) calculation. The results...

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Autores principales: Jia, Weimin, Qi, Bomiao, Wang, Yanbin, Lu, Zhibin, Wang, Jiqian, Su, Qiong, Nian, Jingyan, Liang, Junxi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10384360/
https://www.ncbi.nlm.nih.gov/pubmed/37513288
http://dx.doi.org/10.3390/molecules28145417
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author Jia, Weimin
Qi, Bomiao
Wang, Yanbin
Lu, Zhibin
Wang, Jiqian
Su, Qiong
Nian, Jingyan
Liang, Junxi
author_facet Jia, Weimin
Qi, Bomiao
Wang, Yanbin
Lu, Zhibin
Wang, Jiqian
Su, Qiong
Nian, Jingyan
Liang, Junxi
author_sort Jia, Weimin
collection PubMed
description The interfacial mechanism has always been a concern for 3-aminopropyltriethoxysilane (APTES)-grafted palygorskite (PAL). In this research, the mechanism of graft modification for grafting of APTES to the surface of PAL (100) was studied using density functional theory (DFT) calculation. The results illustrated that different grafting states of the APTES influence the inter- and intramolecular interactions between APTES/PAL (100), which are reflected in the electronic structures. For single-, double-, and three-toothed state APTES-PAL (100), the charge transfer rates from the PAL (100) surface to APTES were 0.68, 1.02, and 0.77 e, respectively. The binding energy results show that PAL (100) modification performance in the double-tooth state is the best compared to the other states, with the lowest value of −181.91 kJ/mol. The double-toothed state has lower barrier energy (94.69, 63.11, and 153.67 kJ/mol) during the modification process. This study offers theoretical insights into the chemical modification of the PAL (100) surface using APTES coupling agents, and can provide a guide for practical applications.
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spelling pubmed-103843602023-07-30 Investigation on the Mechanism of PAL (100) Surface Modified by APTES Jia, Weimin Qi, Bomiao Wang, Yanbin Lu, Zhibin Wang, Jiqian Su, Qiong Nian, Jingyan Liang, Junxi Molecules Article The interfacial mechanism has always been a concern for 3-aminopropyltriethoxysilane (APTES)-grafted palygorskite (PAL). In this research, the mechanism of graft modification for grafting of APTES to the surface of PAL (100) was studied using density functional theory (DFT) calculation. The results illustrated that different grafting states of the APTES influence the inter- and intramolecular interactions between APTES/PAL (100), which are reflected in the electronic structures. For single-, double-, and three-toothed state APTES-PAL (100), the charge transfer rates from the PAL (100) surface to APTES were 0.68, 1.02, and 0.77 e, respectively. The binding energy results show that PAL (100) modification performance in the double-tooth state is the best compared to the other states, with the lowest value of −181.91 kJ/mol. The double-toothed state has lower barrier energy (94.69, 63.11, and 153.67 kJ/mol) during the modification process. This study offers theoretical insights into the chemical modification of the PAL (100) surface using APTES coupling agents, and can provide a guide for practical applications. MDPI 2023-07-14 /pmc/articles/PMC10384360/ /pubmed/37513288 http://dx.doi.org/10.3390/molecules28145417 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Jia, Weimin
Qi, Bomiao
Wang, Yanbin
Lu, Zhibin
Wang, Jiqian
Su, Qiong
Nian, Jingyan
Liang, Junxi
Investigation on the Mechanism of PAL (100) Surface Modified by APTES
title Investigation on the Mechanism of PAL (100) Surface Modified by APTES
title_full Investigation on the Mechanism of PAL (100) Surface Modified by APTES
title_fullStr Investigation on the Mechanism of PAL (100) Surface Modified by APTES
title_full_unstemmed Investigation on the Mechanism of PAL (100) Surface Modified by APTES
title_short Investigation on the Mechanism of PAL (100) Surface Modified by APTES
title_sort investigation on the mechanism of pal (100) surface modified by aptes
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10384360/
https://www.ncbi.nlm.nih.gov/pubmed/37513288
http://dx.doi.org/10.3390/molecules28145417
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