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| 论文编号: |
1222140120140198 |
| 第一作者所在部门: |
煤转化国家重点实验室 |
| 中文论文题目: |
Coverage-Dependent CO Adsorption and Dissociation Mechanisms on Iron Surfaces from DFT Computations
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| 英文论文题目: |
Coverage-Dependent CO Adsorption and Dissociation Mechanisms on Iron Surfaces from DFT Computations
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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: |
ACS Catal.
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| 年: |
2014
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| 卷: |
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| 期: |
4 |
| 页: |
1991-2005 |
| 联系作者: |
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| 收录类别: |
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| 影响因子: |
7.572
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| 摘要: |
CO adsorption structures and energetics on the
iron (100), (110), (111), (210), (211), and (310) surfaces from
the lowest coverage up to saturation have been computed using
spin-polarized density functional theory and ab initio thermodynamics.
It is found that di？erent adsorption con？gurations on
each of these surfaces at high coverage can coexist. The stepwise
adsorption energies and dissociation barriers at di？erent coverage
reveal equilibriums between desorption and dissociation of
ad |
| 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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