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| 论文编号: |
122214O120110198 |
| 第一作者所在部门: |
609组 |
| 中文论文题目: |
A DFT study on the reaction mechanism for dimethyl carbonate synthesis from methyl carbamate and methanol
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| 英文论文题目: |
A DFT study on the reaction mechanism for dimethyl carbonate synthesis from methyl carbamate and methanol
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| 论文题目英文: |
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| 作者: |
魏伟 孙予罕
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| 论文出处: |
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| 刊物名称: |
Journal of Molecular Catalysis A: Chemical
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| 年: |
2011
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| 卷: |
351 |
| 期: |
0 |
| 页: |
29 |
| 联系作者: |
魏伟 孙予罕 |
| 收录类别: |
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| 影响因子: |
2.872
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| 摘要: |
Using density functional theory, the reaction mechanism for dimethyl carbonate (DMC) synthesis from methyl carbamate (MC) and methanol (CH3OH) with and without catalysts is investigated. And to investigate solvent effects, the reactions are simulated in CH3OH solvent by using the conductor like solvent
model (COSMO). In our calculation, the uncatalyzed MC methanolysis reaction is kinetically and thermodynamically unfavorable. However, it is obviously atalyzed by acid and base catalysts. By orbital energy calculation, MC methanolysis reaction is considered as the charge-controlled reaction. Thus, electrostatic potential fitted charges as reaction indicator is used to infer the activity of species after catalyst Zn(NH3)2(NCO)2 initiation. And it is confirmed to be successful in reactivity prediction. The catalytic cycles involved the selected active species are proposed. By calculating activation energies, the catalytically active species is considered to be Zn(NH3)2(NCO)(NHCOOCH3), which derives from the reaction of Zn(NH3)2(NCO)2 with CH3OH. The DMC synthesis from the catalytically active species and CH3OH is favored, of which the reaction activation energy is effectively decreased. |
| 英文摘要: |
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| 外单位作者单位: |
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