Investigation into influences of methanol pre-adsorption on CaO(100) surface in transesterification for biodiesel production with molecular simulation

Abstract

The influences of methanol pre-adsorption on the CaO(100) surface in transesterification is investigated by the density functional theory (DFT) calculation. The model for methanol, methyl acetate and the CaO(001) surfaces are constructed and the adsorption position and adsorption form of methanol and methyl acetate on the CaO surface are considered. The adsorption energy during adsorption are calculated, where the partial density of states (PDOS), Mulliken atomic charge populations and deformation density of methanol and methyl acetate are discussed under the methanol pre-adsorption conditions. The results show that the pre-adsorption of methanol on the CaO(001) surface can enhance the activation effect of methanol and methyl acetate, where the transesterification process is subsequently promoted.