期刊
APPLIED SURFACE SCIENCE
卷 543, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2020.148771
关键词
Aldol condensation; Side reactions; MgO; Density functional theory
类别
资金
- National Natural Scientific Foundation of China [21808157]
Density functional theory was used to investigate the transition states and energy barriers of side reactions of Aldol condensation on MgO(1 0 0) and MgO(1 1 0) surfaces. The results showed different formation mechanisms of acetone on different crystal planes of MgO, while ethoxyethanol formation reaction had higher activity on both surfaces. Comparing the energy barriers and reaction heats, it was found that the side reactions are more likely to occur on the MgO(1 0 0) surface in terms of kinetics and thermodynamics.
Density functional theory (DFT) was used to search the transition states of all the elementary steps of the side reactions of Aldol condensation, including acetone formation and ethoxyethanol formation on MgO(1 0 0) and MgO(1 1 0) surfaces, and the corresponding energy barriers, Eas, and reaction heat, Delta E, were calculated. On this basis, the action mechanism and effects of different MgO surfaces on the two side reactions were studied and compared. The results showed that the formation mechanism of acetone is different on different crystal planes of MgO. Acetone is formed by 3-hydroxybutyraldehyde by four steps on MgO(1 0 0) surface and CH3CH(O)CH2CHO species by three steps on MgO(1 1 0) surface, which is difficult to occur on both MgO(1 0 0) surface and MgO (1 1 0) surface. The ethoxyethanol formation reaction has higher activity on both MgO surfaces. Based on a comprehensive comparison of the energy barriers and reaction heat of each elementary reaction on the two surfaces, we find that no matter in terms of kinetics or thermodynamics, the side reactions are more likely to occur on the MgO(1 0 0) surface.
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