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| 论文编号: |
122214O120120251 |
| 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: |
Single Gold Atom Adsorption on the Fe3O4(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: |
J. Phys. Chem. C
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| 年: |
2012
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| 卷: |
116 |
| 期: |
2 |
| 页: |
10632-10638 |
| 联系作者: |
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| 收录类别: |
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| 影响因子: |
4.805
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| 摘要: |
For understanding the catalytic activity of Fe3O4-supported
gold catalysts, the adsorption structures and energies of a single Au atom
on the six terminations of the Fe3O4(111) surface have been computed at
the level of density functional theory (GGA+U). For the most stable
adsorption con？gurations, correlation has been found between the surface
stability and the Au atom adsorption energy; that is, the more stable the
surface, the lower the Au atom adsorption energy. It is also found that the
adsorbed Au atom is reduced and has a negative charge on the iron-
terminated surfaces, whereas it is oxidized and has a positive charge on the
oxygen-terminated surfaces, and the latter is in agreement with the
experimental observation. No correlation between the transferred charge
and the adsorption energy has been found. Regarding the experimentally
observed oxidation of gold nanoparticles on the iron oxide surface, it is
possible to produce an oxygen-terminated surface for gold adsorption by synthetic tuning. |
| 英文摘要: |
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| 外单位作者单位: |
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