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| 论文编号: |
1222140120140208 |
| 第一作者所在部门: |
煤转化国家重点实验室 |
| 中文论文题目: |
Structures and energies of Cu clusters on Fe and Fe3C surfaces from density functional theory computation
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| 英文论文题目: |
Structures and energies of Cu clusters on Fe and Fe3C surfaces from density functional theory computation
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| 论文题目英文: |
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| 作者: |
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| 论文出处: |
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| 刊物名称: |
Phys.Chem.Chem.Phys.
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| 年: |
2014
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| 卷: |
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| 期: |
16 |
| 页: |
26997-27011 |
| 联系作者: |
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| 收录类别: |
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| 影响因子: |
4.198
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| 摘要: |
Spin-polarized density functional theory computations have been carried out to study the stable adsorption
configurations of Cun (n = 1–7, 13) on Fe and Fe 3C surfaces for understanding the initial stages of copper
promotion in catalysis. At low coverage, two-dimensional aggregation is more preferred over dispersion and
three-dimensional aggregation on the Fe(110) and Fe(100) surfaces as well as the metallic Fe3C(010) surfaces,
while dispersion is more favorable over aggregation on the Fe(11 |
| 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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