期刊
FUEL
卷 318, 期 -, 页码 -出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.fuel.2022.123621
关键词
Direct coal liquefaction; Hydrogen-donor solvents; Solvent molecular structure; Hydrogen transfer rate constant; Radical mechanism
资金
- National Natural Science Foundation of China [21808153]
- CHN Energy, China [GJNY2030XDXM-19-13,2]
In this study, the hydrogen-donating activity of hydrogen-donor solvents (H-donors) was investigated to determine their impact on the sustainability of direct coal liquefaction. The results showed that hyperconjugation and ring strain are key factors affecting the hydrogen-donating activity of H-donors. Additionally, the length of alkyl substituents and isomerization play significant roles in determining the hydrogen-donating activity.
To investigate the sustainability of direct coal liquefaction, evaluating the hydrogen-donating activity of hydrogen-donor solvents (H-donors) is one of the critical parameters to determining the distribution and quality of liquid fuels. However, it is difficult to assess the capability of H-donors through experiments alone. Therefore, in this work, the density functional theory calculations and transition state theory were employed quantitatively to analyze the rate constants of hydrogen transfer from H-donors to coal radicals. Results indicated that hyperconjugation and ring strain play essential roles in the hydrogen-donating activity of H-donors. The hydrogen-donating activity is enhanced when the methyl group is substituted at the alpha position of tetralin. With the increase of alkyl substituents' chain length, the hydrogen-donating activity of 1-ethyltetralin, 1-propyltetralin, and 1-butyltetralin are close but lower than that of 1-methyltetralin. The alkyl isomerization has a significant influence on the hydrogen-donating activity of H-donors. Due to a higher ring strain, the hydrogen donating activity of H-donors containing five-membered saturated rings is lower than that of the hydrogenated aromatics with similar structures. Experimental data from the literature confirm the theoretical analysis.
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