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| 论文编号: |
122214O120110054 |
| 第一作者所在部门: |
908组 |
| 中文论文题目: |
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| 英文论文题目: |
Structures and energies of iron promoted gamma-Al2O3 surface: A computational study
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| 论文题目英文: |
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| 作者: |
焦海军
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| 论文出处: |
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| 刊物名称: |
Chemical Physics Letters
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| 年: |
2011
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| 卷: |
510 |
| 期: |
6 |
| 页: |
224 |
| 联系作者: |
焦海军 |
| 收录类别: |
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| 影响因子: |
2.282
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| 摘要: |
The structure and energy of iron promoted gamma-Al2O3 surface have been investigated in the framework of
spin-polarized density functional theory using periodic slab model. It is found that the substitution of
surface Al3+ by Fe3+ is thermodynamically accessible, and the promoted surfaces become metallic in nature.
Full substitution of Al3+ by Fe3+ forms monolayer Fe2O3 surface. H2O adsorption leads to reconstruction
of surface structures. On the basis of the computed H2O adsorption energies, the hydroxylated Fe2O3
oxide layer surface is found to be more easily dehydrated than the hydroxylated c-Al2O3 surface |
| 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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关闭窗口 |
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