Affiliation:
1. School of Chemical Engineering, Northwest Minzu University, Lanzhou 730030, China
2. State Key Lab Solid Lubricat, Lanzhou Institute of Chemical Physics, Lanzhou 730000, China
3. Nanjing Research Institute of Electronics, Nanjing 210039, China
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.
Funder
National Natural Science Foundation of China
Gansu Provincial Science and Technology Plan Project
Basic scientific research expenses for central universities in 2022
Chemistry Discipline Innovation Team of Northwest Minzu University
Provincial first-class professional construction
Innovation and Entrepreneurship Education Reform Project of Gansu Provincial School of Higher Education in 2021
Subject
Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science