生物质热解机理的密度泛函理论研究现状

Review of biomass pyrolysis science:a density functional theory study

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。

Density functional theory （DFT） methods of quantum mechanics applied on investigating biomass and its model compounds pyrolysis science were introduced in brief. The main contents are as follows, such as the kinetics and thermodynamics analysis of biomass pyrolysis, design of intermediate fragments transformation paths as well as the energy barrier comparison of formation paths about dominant products from biomass pyrolysis, et al. The calculated results were in good agreement with experimental data, density functional theory study on clarifying biomass pyrolysis science were demonstrated of great superiority. Finally, new perspectives on further clarifying biomass pyrolysis science in detail with density functional theory methods are put forward, and new directions of biomass pyrolysis researches with quantum mechanics methods are pointed out.