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| 论文编号: |
O120090003 |
| 第一作者所在部门: |
908组 |
| 中文论文题目: |
Isopropanol adsorption on gamma-Al2O3 surfaces: A computational study
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| 英文论文题目: |
Isopropanol adsorption on gamma-Al2O3 surfaces: A computational study
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| 论文题目英文: |
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| 作者: |
冯 刚 霍春芳 邓春梅 黄 龙 李永旺 王建国 焦海军
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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: |
2009
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| 卷: |
304 |
| 期: |
1-2 |
| 页: |
58-64 |
| 联系作者: |
焦海军 |
| 收录类别: |
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| 影响因子: |
2.814
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| 摘要: |
The adsorption of isopropanol on the clean and hydrated _-Al2O3 (1 0 0) and (1 1 0) surfaces was investigated at the level of density functional theory. It is found that isopropanol interacts with the _-Al2O3 surface via its −OH group. The most stable adsorption site on the (1 0 0) and (1 1 0) surfaces is Al(3) and Al(4), respectively, with the −OH group of isopropanol orientated to surface oxygen atom. The computed adsorption energies correlate well with the energy level of the surface Lewis sites. On the (1 0 0) surface with OH coverage of 8.8, Al(5) is the most stable adsorption site. On the (1 1 0) surface with OH coverages of 8.9 and 11.8, Al(2) and Al(1) are the available sites for adsorption. It is to note that water has much larger adsorption energies than isopropanol on both surfaces. |
| 英文摘要: |
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| 外单位作者单位: |
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| 备注: |
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