MoO3–catalyzed transformation of corn stalk cellulose to glycolic acid: an experimental and DFT study

In this paper, a green approach is developed for the effective conversion of corn stalk cellulose to glycolic acid with MoO 3 . The effect of different factors (amount of MoO 3 , reaction temperature, reaction time and the concentration of cellulose) were studied on conversion of cellulose. The total organic acids (glycolic acid, formic acid and lactic acid) yield of 48.2% with 93% conversion was obtained from cellulose at the optimal conditions (0.04 mol MoO 3 , 2 wt% cellulose concentration, 210 °C, 60 min), and the maximum yield of glycolic acid was 23.4%. Furthermore, the mechanism of MoO 3 -catalyzed epimerization of glucose to mannose was investigated by performing density functional theory calculations. The results indicated that the coordination between MoO 3 and the O1 sites of glucose was optimal, and MoO 3 significantly reduces the overall reaction barrier for glucose epimerization, which is the main reason why MoO 3 can promote the conversion of cellulose to glycolic acid.