计算化学在生物质热解中的应用

doi:10.19286/j.cnki.cci.2023.03.035

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Abstract Biomass is a renewable carbon-containing resource with rich reserves and low cost, which plays an important role in achieving the dual-carbon goal and energy transformation. Pyrolysis technology is an important way to convert biomass into biofuels and high value-added chemicals. The pyrolysis mechanism of biomass was reviewed, the application of molecular dynamics simulation (ReaxFF) and density functional theory (DFT) calculation in the study of pyrolysis mechanism of cellulose, lignin and other biomass materials was emphatically introduced. The deficiencies and difficulties in the research of biomass pyrolysis mechanism at present were analyzed, references and ideas for the application of ReaxFF simulation and DFT calculation in biomass pyrolysis were provided, and the research direction of the application of computational chemistry to biomass pyrolysis in the next stage was proposed.

Key words： biomass pyrolysis mechanism ReaxFF simulation DFT calculation

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	Articles by authors
	Wei Guihua
	Li Guangyue
	Lu Ting

Cite this article:

Wei Guihua,Li Guangyue,Lu Ting. Application of computational chemistry in biomass pyrolysis[J]. CCI, 2023, 46(3): 138-142.

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http://www.mtyhg.com.cn/EN/10.19286/j.cnki.cci.2023.03.035 OR http://www.mtyhg.com.cn/EN/Y2023/V46/I3/138

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