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| 论文编号: |
1222140120140189 |
| 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 Activation Mechanisms on Fe(100) from Computations
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| 英文论文题目: |
High Coverage CO Activation Mechanisms on Fe(100) from 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: |
J.Phys.Chem.C
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| 年: |
2014
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| 卷: |
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| 期: |
118 |
| 页: |
1095-1101 |
| 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 activation on Fe(100) at di？erent coverage was systematically
computed on the basis of spin-polarized density functional theory. At the saturated
coverage (11CO) on ap(3 × 4) surface size (24 exposed Fe atoms), top (1CO), bridge
(3CO) and 4-fold hollow (7CO) adsorption con？gurations coexist. The stepwise
adsorption energies and dissociation barriers at di？erent coverage reveal equilibriums
between desorption and dissociation of adsorbed CO molecules. It is found that only
molecular adso |
| 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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