期刊
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
卷 137, 期 1, 页码 151-160出版社
SPRINGER
DOI: 10.1007/s10973-018-7920-5
关键词
Lignin; Alkali metal chloride; Catalytic pyrolysis mechanism; Model dimer; Density functional theory (DFT)
资金
- National Natural Science Foundation of China [51576064, 51821004]
- Beijing Nova Program [Z171100001117064]
- Beijing Natural Science Foundation [3172030]
- Fok Ying Tung Education Foundation [161051]
- Fundamental Research Funds for the Central Universities [2016YQ05, 2018ZD08]
In order to understand the catalytic effects of inherent inorganic elements in biomass on the pyrolysis mechanism of lignin, density functional theory with a Gaussian method of M06-2X and basic set of 6-31+G(d,p) was employed to simulate the pyrolysis pathways of a -O-4 type lignin dimer model compound (1-methoxy-2-(4-methoxyphenethoxy)benzene) catalyzed by NaCl and KCl which are major inorganic constituents of biomass at microscale level. The calculation results indicate that cations (Na+ and K+) in alkali metal chlorides are facile to combine with the oxygen-containing functional groups in the lignin dimer model compound. Both cations increase the C-O bond length and shorten the C-C bond length, which will further affect their bond dissociation energies. In the initial pyrolysis process of the lignin dimer model compound, NaCl and KCl can promote the C-O homolytic reaction and concerted decomposition reaction, while restrain the C-C homolytic reaction. Therefore, the lignin dimer model compound decomposes mainly through the concerted decomposition and C-O homolytic mechanisms under NaCl and KCl catalytic pyrolysis conditions, producing 1-methoxy-4-vinylbenzene, 1-ethyl-4-methoxybenzene, 2-methoxyphenol, catechol and 2-hydroxybenzaldehyde, among which NaCl and KCl have inhibitory effect on 2-hydroxybenzaldehyde, but have promoting effect on the other pyrolytic products.
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