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| 论文编号: |
1222140120140196 |
| 第一作者所在部门: |
煤转化国家重点实验室 |
| 中文论文题目: |
Dissociative Hydrogen Adsorption on the Hexagonal Mo2C Phase at High Coverage
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| 英文论文题目: |
Dissociative Hydrogen Adsorption on the Hexagonal Mo2C Phase 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: |
8079-8089 |
| 联系作者: |
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| 收录类别: |
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| 影响因子: |
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| 摘要: |
Hydrogen adsorption on the primarily exposed (001), (100), (101),
and (201) surfaces of the hexagonal Mo2C phase at di？erent coverage has been
investigated at the level of density functional theory and using ab initio
thermodynamics. On the Mo-terminated (001) and (100) as well as mixed Mo/
C-terminated (101) and (201) surfaces, dissociative H2 adsorption is favored both
kinetically and thermodynamically. At high coverage, each surface can have several
types of adsorption con？gurations coe |
| 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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