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.

通过密度泛函理论（DFT）计算研究了酯交换反应中甲醇预吸附对CaO（100）表面的影响。建立了甲醇，乙酸甲酯和CaO（001）表面的模型，并考虑了甲醇和乙酸甲酯在CaO表面的吸附位置和吸附形式。计算了吸附过程中的吸附能，讨论了在甲醇预吸附条件下的部分态密度（PDOS），Mulliken原子电荷数以及甲醇和乙酸甲酯的变形密度。结果表明，甲醇在CaO（001）表面上的预吸附可以增强甲醇和乙酸甲酯的活化效果，并随后促进酯交换过程。