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 of graft modification grafting APTES to surface PAL (100) was studied using density functional theory (DFT) calculation. results illustrated that different states influence inter- and intramolecular interactions between APTES/PAL (100), which are reflected in electronic structures. For single-, double-, three-toothed state APTES-PAL charge transfer rates from were 0.68, 1.02, 0.77 e, respectively. binding energy show performance double-tooth is best compared other states, with lowest value −181.91 kJ/mol. double-toothed lower barrier (94.69, 63.11, 153.67 kJ/mol) during process. This study offers theoretical insights into chemical coupling agents, can provide guide practical applications.