Abstract
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.