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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摘要生物质是一种储量丰富、成本低廉的可再生含碳资源，在实现双碳目标和能源转型中发挥着重要作用。热解技术是将生物质转化制备生物燃料和高附加值化学品的重要途径。对生物质热解机理进行了综述，着重介绍了分子动力学模拟（ReaxFF）与密度泛函理论（DFT）计算在纤维素、木质素等生物质材料热解机理研究中的应用。分析了目前生物质热解机理研究中存在的不足与难点，为ReaxFF模拟与DFT计算在生物质热解中的应用提供了参考和思路，并尝试提出了下阶段计算化学应用于生物质热解的研究方向。

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	魏桂花
	李光跃
	鲁婷

关键词 ：生物质, 热解机理, ReaxFF模拟, DFT计算

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

基金资助:河北省自然科学基金，褐煤催化氧化制备含羧基化学品的基础研究（B2019209508）

作者简介: 魏桂花（ 1997— ），女，河北邯郸人，硕士研究生在读。

引用本文:

魏桂花，李光跃，鲁婷. 计算化学在生物质热解中的应用[J]. 煤炭与化工, 2023, 46(3): 138-142. Wei Guihua, Li Guangyue, Lu Ting. Application of computational chemistry in biomass pyrolysis. CCI, 2023, 46(3): 138-142.

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

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