| Cite this article as: Sun Xiao-Di,Tang Ke,Gao Chang,Fu Tian,Wang Ju-Cai,Hong Xin. Study on the simulation of quinoline adsorption from model fuel on Y zeolites modified by Ag+, Zn2+ and Cr3+ [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 012001 (in Chinese) |
| Study on the simulation of quinoline adsorption from model fuel on Y zeolites modified by Ag+, Zn2+ and Cr3+ |
| Hits 88 Download times 30 Received:April 02, 2023 Revised:April 23, 2023 |
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| DOI
10.19855/j.1000-0364.2025.012001 |
| Key Words
Y zeolites modification adsorption quinoline simulation |
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| Abstract
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| The adsorption capacity and removal rate of quinoline by AgY, ZnY and CrY zeolites from model fuel at different adsorption times were investigated by experiments. The order of adsorption capacity and removal rate of quinoline was AgY>CrY>ZnY. Theoretical study on the mechanism of adsorption of quinoline on AgY, CrY and ZnY was made by using the theory of Grand Canon Monte Carlo (GCMC) and density functional theory (DFT) in Materials Studio software. The experiment results indicated that modified Y zeolites for N2 adsorption-desorption and simulated calculation of specific surface area and pore volume of AgY, ZnY and CrY are consistent. It is found that the adsorption capacity of modified Y zeolites has little relationship with specific surface area and pore volume; based on Fukui function, Mulliken and Hirshfeld are used to analyze the relative electrophilicity and Lewis acid of three modified Y zeolites and the order of Lewis acidity is as follows: AgY>CrY>ZnY. The adsorption mode is the π-complexed adsorption. The simulation and calculation of the adsorption energy of three modified Y zeolites suggest that the order of adsorption energy is: AgY>CrY>ZnY. All results of simulation are in good agreement with the experimental results. |
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