| Cite this article as: Zheng Jian,Qin Kang,Qin Yu-Cai,Song Li-Juan. Interaction mechanism of Bronsted acid sites and basic molecules in HMFI zeolites [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 041001 (in Chinese) |
| Interaction mechanism of Bronsted acid sites and basic molecules in HMFI zeolites |
| Hits 386 Download times 725 Received:November 27, 2023 Revised:December 06, 2023 |
| View Full Text View/Add Comment Download reader |
| DOI
10.19855/j.1000-0364.2025.041001 |
| Key Words
Density functional theory HMFI zeolites Acid properties Adsorption properties |
|
|
| Abstract
|
| Using density functional theory (DFT) method, the intrinsic acidity of HMFI zeolites with single aluminum, double aluminum, and triple aluminum acid sites were investigated by calculating the deprotonation energies, the correlation between adsorption energies of NH3 and deprotonation energies in HMFI zeolites was analyzed by taking NH3 as model molecules, and the interaction mechanism between NH3 molecules and HMFI zeolites was further investigated. The results indicate that there is no strong correlation between acid strength of the Br?nsted acid sites (BAS) and the number of the BAS in HMFI zeolites, thus the distribution of BAS should also be considered when considering the number of BAS. The number and distribution of BAS can regulate the adsorption conformation of NH3 molecules, and the further conversion of molecules can be precisely controlled by adjusting the interaction mode of HMFI zeolites and molecules and analyzing the structural and electronic properties of molecules. This work can provide new ideas for the construction of effective species sites in efficient porous materials in the future. |
|
