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| 论文编号: |
122214O120120260 |
| 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: |
Water adsorption on Cu2O (111) surface
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| 论文题目英文: |
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| 作者: |
于小虎
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| 论文出处: |
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| 刊物名称: |
第十六届全国催化学术会议论文集
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| 年: |
2012
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| 卷: |
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| 期: |
1 |
| 页: |
1613-1613 |
| 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: |
As a p-type semiconductor with a band gap energy of 2.17 eV and a large exciton binding energy of
140 meV, Cu2O has shown a wide range of promising applications for chemical sensors
1
, and all-oxide
solar cell
2
, photocatalysis
3,4
, and CO oxidation5
. A fundamental understanding of how water molecules
interact with Cu2O surfaces is essential in order to control the catalytic properties.
This work studied the adsorption of water on the Cu2O(111) surface by spin-polarized density
functional theory calculations. Both molecular and dissociative adsorptions are studied. Molecular
adsorption is found to be energetically favorable and good qualitative agreement is achieved with
experiment results. At low coverage, the molecular water prefers to adsorption on the coordinated
unsaturated Cu atoms by oxygen atom of water, and one H atom of water with surface oxygen atom
form a H-bond. At higher coverage, water molecules form an order geometric structure on Cu2O(111)
surface. In addition, at low coverage, water adsorption induced the surface reconstruction and form
pentagonal and heptagonal-like rings; at high coverage, water adsorption does not induce surface
reconstruction. The energetic trends are related to the underlying electronic mechanisms. |
| 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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