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| 论文编号: |
122214O120120283 |
| 第一作者所在部门: |
609组 |
| 中文论文题目: |
Ab initio DFT study of urea adsorption and decomposition on the ZnO surface
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| 英文论文题目: |
Ab initio DFT study of urea adsorption and decomposition on the ZnO surface
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| 论文题目英文: |
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| 作者: |
高阳艳
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| 论文出处: |
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| 刊物名称: |
Computational and Theoretical Chemistry
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| 年: |
2012
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| 卷: |
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| 期: |
992 |
| 页: |
1-8 |
| 联系作者: |
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| 收录类别: |
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| 影响因子: |
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| 摘要: |
The mechanisms of urea decomposition into isocyanic acid (HNCO) and ammonia (NH3) in gas-phase and
on the ZnO e1010T surface have been investigated by using density functional theory. In gas-phase, urea
decomposes into HNCO and NH3 in one step, which is a concert reaction. However, on the ZnO e1010T
surface urea is found to decompose gradually, in which urea molecule first adsorbs on the ZnO surface,
followed by the NAH and the NAC bonds breaking, and eventually rebinds to form NH3 and HNCO. The
presence of ZnO e1010T surface decreases the energy barrier of urea decomposition. And as the intense
interaction between the surface and urea, urea decomposition is exothermic by 48.0 kcal/mol on the
surface, which is endothermic by 22.0 kcal/mol in the gas-phase. |
| 英文摘要: |
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