期刊
JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY
卷 97, 期 3-4, 页码 147-157出版社
SPRINGER
DOI: 10.1007/s10847-020-01001-1
关键词
Benzene; methanol reaction; Toluene; Reaction mechanism; Thermodynamic calculation; Density functional method
资金
- National Nature Science Foundation of China [212006065, 21666018]
Alkylation reactions was a promising technology for the preparation of chemical products such as toluene. However, the mechanism of such reactions yet remains as an unclear problem. Therefore, based on theoretical analysis, thermodynamics calculation, laboratory testing and density functional theory method analysis, the possible mechanism of catalytic reaction was proposed to clarify the alkylation of benzene with methanol over the Na-3-H-Y catalyst.
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