中文摘要：

利用密度泛函理论，对β-D-吡喃葡萄糖热解过程中生成HMF的4类（10条）反应路径进行计算，结果表明，葡萄糖热解形成HMF的最优路径为类型Ⅱ路径4，即吡喃葡萄糖单体首先开环形成链式葡萄糖，再经过醛糖向酮糖的异构反应，生成链式果糖，链式果糖形成呋喃果糖后，依次经历3次脱水反应，最终形成HMF，该路径的能垒为262．1kJ／mol．

英文摘要：

In this study, density functional theory （DFT）was employed to study ten possible pyrolytic formation pathways of 5-hydroxylmethyl furfural （HMF） from glucose, which were classified into four groups. The results indicate that the most favorable formation pathway is pathway 4 in Group Ⅱ. In this pathway, β-D-glucopyranose firstly undergoes ring-opening reaction to produce acyclic glucose, which then goes through aldose-ketose isomeriza- tion to form acyclic fructose. The acyclic fructose is then transformed into fructofuranose, which sequentially under- goes three dehydration processes to produce HMF. The overall energy barrier of the pathway is 262.1 kJ/mol.