Hydrodeoxygenation (HDO) of dibenzofuran is studied using density functional theory (DFT) with SMD implicit solvation model to give products like benzene and cyclohexane. Water and methanol are used as solvents, and gas-phase calculations are also performed for comparison. HDO is proposed via two major route- 1) saturation of phenyl rings followed by deoxygenation, 2) cleavage of C–O bond for oxy –removal followed by ring saturation. First, thermochemical parameters like Gibbs free energy change and enthalpy change are calculated at varying temperature in gas, water and methanol. Then, the solvation free energy is calculated for methanol and water to determine the ease of separation of products from the solvents. Finally, a Single Point Energy calculation is performed in the gas phase. It is found that water is the best solvent among three mediums and offers a significant advantage in some reactions such as the conversion of dibenzofuran to 1,2,3,4,4a,9b-hexahydrodibenzo[b,d]furan, 2-cyclohexyl phenol to bicyclo-hexan-2-ol and biphenyl to cyclohexyl benzene. Water is also found to be a better medium for separation of all the intermediates and products from the solvent over methanol. The effect of temperature was also studied, and it was found that the increase in temperature is unfavourable in all mediums for almost all reactions.

利用密度泛函理论（DFT）和SMD隐式溶剂化模型研究了二苯并呋喃的加氢脱氧（HDO），得到苯和环己烷等产物。水和甲醇用作溶剂，并且还进行了气相计算以进行比较。提出HDO的方法有两个主要途径：1）苯环饱和，然后进行脱氧，2）裂解C-O键以进行除氧，然后进行环饱和。首先，在气体，水和甲醇的温度变化时，计算吉布斯自由能变化和焓变等热化学参数。然后，计算甲醇和水的溶剂化自由能，以确定产物从溶剂中分离的难易程度。最后，在气相中进行单点能量计算。b，d ]呋喃，2-环己基苯酚成双环己-2-醇和联苯成环己基苯。还发现水是通过甲醇从溶剂中分离所有中间体和产物的较好介质。还研究了温度的影响，发现对于几乎所有反应，在所有介质中温度的升高都是不利的。