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| 论文编号: |
1222140120140194 |
| 第一作者所在部门: |
煤转化国家重点实验室 |
| 中文论文题目: |
High Coverage CO Adsorption and Dissociation on the Orthorhombic Mo2C(100) Surface
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| 英文论文题目: |
High Coverage CO Adsorption and Dissociation on the Orthorhombic Mo2C(100) Surface
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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: |
J.Phys.Chem.C
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| 年: |
2014
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| 卷: |
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| 期: |
118 |
| 页: |
3162-3171 |
| 联系作者: |
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| 收录类别: |
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| 影响因子: |
4.835
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| 摘要: |
CO adsorption and dissociation on the Mo and C terminations of the
orthorhombic Mo2C(100) surface at di？erent coverage were systematically
investigated on the basis of density functional theory. On the Mo termination,
only molecular adsorption is likely fornCO =9？16. Mixed molecular and dissociative
adsorption becomes possible for nCO = 8, while only dissociative adsorption is
favorable fornCO =1？7. This indicates the coverage-dependent CO dissociation
and equilibrium between dissociation |
| 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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