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| 论文编号: |
1222140120140197 |
| 第一作者所在部门: |
煤转化国家重点实验室 |
| 中文论文题目: |
Stable surface terminations of orthorhombic Mo2C catalysts and their CO activation mechanisms
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| 英文论文题目: |
Stable surface terminations of orthorhombic Mo2C catalysts and their CO activation mechanisms
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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: |
Applied Catalysis A: General
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| 年: |
2014
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| 卷: |
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| 期: |
478 |
| 页: |
146-156 |
| 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: |
The structure and stability of all twenty-two terminations of the seven low-Miller index orthorhombic
Mo2C surfaces have been systematically investigated on the basis of the computed surface energies from
periodic density functional theory. With the increase of the carbon chemical potential (C), the most
stable surface structure and composition change from the metallic (1 1 0)-Mo and (1 0 0)-Mo terminations
to the mixed (1 1 1)-Mo/C and strongly reconstructed (1 1 0)-Mo/C terminations. The |
| 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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