Aldol Condensation Reaction of Methyl Acetate and Formaldehyde Over Cesium Oxide Supported on Silica Gel: An Experimental and Theoretical Study

The catalytic performance of cesium oxide supported on three types of silica gel A-type (A-silica), B-type (B-silica) and C-type (C-silica) was tested for the aldol condensation of methyl acetate (Ma) and formaldehyde (FA) to methyl acrylate (MA). The catalysts were characterized using TEM, BET, XRD, FTIR, TG, XPS, and CO 2 -TPD and the reaction mechanisms were explored using DFT calculations. To obtain high selectivity of MA, appropriate amount of Cs loading is required since much higher loading of Cs leads to excessive decomposition of Ma and/or MA. On the Cs/silica, the Si–O–Cs species generated from the reaction of cesium oxide with silanol groups are the active sites as demonstrated by characterization and the DFT calculations. Silica gels with larger pore size and pore volume are preferred since these facilitate the contact of the reactants with active sites and provide higher capacity for accommodation of coke. As compared with Cs/SBA-15, Cs/B-silica seems more prospective for industrial application due to the lower cost of silica gel and even better performance. Graphical Abstract