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| 论文编号: |
122214O120110056 |
| 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: |
Stability of β-Mo2C Facets from ab Initio Atomistic Thermodynamics
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| 论文题目英文: |
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| 作者: |
焦海军
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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: |
2011
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| 卷: |
115 |
| 期: |
0 |
| 页: |
22360 |
| 联系作者: |
焦海军 |
| 收录类别: |
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| 影响因子: |
4.525
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| 摘要: |
The stability of β-Mo2C surfaces has been computed at the
level of density functional theory under the consideration of the
temperature, pressure, and molar ratios of CH4/H2 and CO/CO2 gas
mixtures by using ab initio atomistic thermodynamic calculations. It was
found that the (001) surface is most stable at low temperature, whereas
(101) becomes dominant at high temperature withCH4 as carbon source,
and the computed surface stability is supported by the experimental X-ray
diffraction pattern and intensity. For CO as carbon source, the (101)
surface has the smallest surface Gibbs free energy at temperatures up to
1000 K and is most stable. On the basis of the Wulff-type particle shapes
from surface Gibbs free energies the (101) facet represents the largest
surface area of β-Mo2C. Our findings are in perfect agreement with the
results of high-resolution transmission electron microscopy. |
| 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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