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| 论文编号: |
122214O120130084 |
| 第一作者所在部门: |
908组 |
| 中文论文题目: |
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| 英文论文题目: |
DFT+U Study of Molecular and Dissociative Water Adsorptions on the Fe3O4(110) Surface
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| 论文题目英文: |
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| 作者: |
于小虎
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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: |
2013
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| 卷: |
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| 期: |
117 |
| 页: |
7648-7655 |
| 联系作者: |
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| 收录类别: |
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| 影响因子: |
4.814
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| 摘要: |
Spin-polarized density functional theory method
(GGA+U) and periodic supercell model have been used to study
water adsorption properties on the Fe3O4(110) surface, which has
A and B terminations in close surface energy. The adsorption of
one and two water molecules is molecular on the A termination,
while dissociative on the B termination. For the adsorption of three
and four water molecules, mixed dissociative and molecular
coadsorption is preferred on the A termination, and fully
dissociative adsorption as well as mixed molecular and dissociative
coadsorptions are preferred on the B terminations. The stepwise
adsorption energies show that the full monolayer water adsorption on both terminations is thermodynamically possible. Further
analysis shows that surface iron atoms and hydrogen bonding contribute to the adsorption energies. The adsorption mechanism
has been analyzed on the basis of projected density of states (PDOS). |
| 英文摘要: |
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