| Cite this article as: Sun Xiao-Di,Tang Ke,Wang Ju-Cai,Fu Tian,Hong Xin. Simulation calculation of adsorption nitride by oxygen-containing functional groups on coal surface [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 021001 (in Chinese) |
| Simulation calculation of adsorption nitride by oxygen-containing functional groups on coal surface |
| Hits 246 Download times 314 Received:April 28, 2023 Revised:May 22, 2023 |
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| DOI
10.19855/j.1000-0364.2025.021001 |
| Key Words
Coal Functional group Nitride Simulation Adsorption |
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| Abstract
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| Six common functional group structural units on the coal surface include phenolic hydroxyl Ph-OH, carboxyl-COOH, carbonyl-C=O, ether bond-O-, alcohol hydroxyl R-OH and alkyl R. In this paper, the adsorption performances of these functional groups on the coal surface for aniline, pyridine and quinoline were calculated from the atomic level by using giant regular Monte Carlo (GCMC) and density functional theory (DFT). Based on calculating and analyzing the parameters such as frontline orbit, adsorption energy and intermolecular adsorption distance, the adsorption mechanisms of the three nitrides on different functional groups on the coal surface were explored, and the results showed that the order of adsorption strength of the functional groups on the coal surface model for the three nitrides is: -COOH > R-OH > Ph-OH > -C=O > -O- > R, and the order of adsorption strength of three nitrides for the functional groups on the coal surface is: pyridine>quinoline>aniline. |
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