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介绍了近年来量子力学密度泛函理论方法在研究生物质及其模型物热裂解机理方面的研究进展,主要包括:生物质热解反应过程的动力学和热力学分析、中间体转化途径设计与验证、主要产物形成路径的能垒比较等。理论计算结果与实验数据吻合较好,初步显示了密度泛函理论方法作为试验的延伸在研究生物质热解机理上的优势。提出了密度泛函理论方法进一步探究生物质热解过程的新内容,同时也指出了生物质热解在分子模拟量子力学方法研究上的新方向。
The research progress of quantum mechanics density functional theory in recent years on the research of pyrolysis mechanism of biomass and its model materials are introduced, including: kinetic and thermodynamic analysis of biomass pyrolysis reaction process, design and verification of intermediate conversion pathway, The main product formation path energy barrier comparison. The theoretical calculation results are in good agreement with the experimental data, initially showing the advantages of the density functional theory method as an extension of the experiment on the pyrolysis mechanism of biomass. The new content of biomass pyrolysis process is proposed by using density functional theory method. The new direction of biomass pyrolysis in the molecular simulation of quantum mechanics is also pointed out.