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| 论文编号: |
1222140120140188 |
| 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 Water Aggregation and Dissociation on Fe(100): A Computational Analysis
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| 英文论文题目: |
High Coverage Water Aggregation and Dissociation on Fe(100): A Computational Analysis
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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: |
26139-26154 |
| 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: |
Water adsorption and dissociation on the Fe(100) surface at
di？erent coverages have been calculated using density functional theory
methods and ab initio thermodynamics. For the adsorption of (H2O)n clusters
on the (3 × 4) Fe(100) surface, the adsorption energy is contributed by direct
H2O？Fe interaction and hydrogen bonding. Forn =1？3, direct H2O？Fe
interaction is dominant, and hydrogen bonding becomes more important forn
=4？5. Forn =6？8 and 12, structurally di？erent adsorption con？gurati |
| 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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