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| 论文编号: |
1222140120140195 |
| 第一作者所在部门: |
煤转化国家重点实验室 |
| 中文论文题目: |
Hydrogen Adsorption Structures and Energetics on Iron Surfaces at High Coverage
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| 英文论文题目: |
Hydrogen Adsorption Structures and Energetics on Iron Surfaces at High Coverage
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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: |
4181-4188 |
| 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: |
Hydrogen adsorption structures and energetics on the (100),
(110), (111), (210), (211), (310), and (321) iron surfaces up to saturation have
been computed using spin-polarized density functional theory and ab initio
thermodynamics. The computed hydrogen desorption temperatures and
energies on the (100), (110), (111), and (211) surfaces as well as the Fe？H
binding energies on the (110) and (111) surfaces agree well with the available
experimental data. At typical hydrogen reduction temperat |
| 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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