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| 论文编号: |
122214O120120250 |
| 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: |
Adsorption Equilibria of CO Coverage on β-Mo2C Surfaces
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| 论文题目英文: |
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| 作者: |
王涛
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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: |
2012
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| 卷: |
116 |
| 期: |
1 |
| 页: |
6340-6348 |
| 联系作者: |
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| 收录类别: |
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| 影响因子: |
4.805
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| 摘要: |
Adsorption and surface coverage of CO on the
(001), (101), and (201) surfaces of β-Mo2C were computed at the
level of density functional theory under the consideration of the
temperature and CO partial pressure by using the ab initio
atomistic thermodynamic method. On the basis of the computed
Gibbs free energies, the relationship between CO coverage on the
surfaces and temperature as well as CO partial pressure has been
established, and excellent agreements have been found between
the predicated CO desorption temperatures and the experimen-
tally recorded temperature programmed desorption (TPD) spectra. These computed phase diagrams show that a stable CO
coverage can be obtained within a range of temperature and partial pressure; different surfaces can have different coverage at the
same conditions, and different partial pressure has a different desorption temperature. In addition, these phase diagrams provide
useful information for adjusting the balance between temperature and CO partial pressure for a stable CO coverage and for
identifying the active surface and the initial states under given conditions. These results should also be very interesting for surface
science under ultra high vacuum conditions.
(001), (101), and (201) surfaces of β-Mo2C were computed at the
level of density functional theory under the consideration of the
temperature and CO partial pressure by using the ab initio
atomistic thermodynamic method. On the basis of the computed
Gibbs free energies, the relationship between CO coverage on the
surfaces and temperature as well as CO partial pressure has been
established, and excellent agreements have been found between
the predicated CO desorption temperatures and the experimen-
tally recorded temperature programmed desorption (TPD) spectra. These computed phase diagrams show that a stable CO
coverage can be obtained within a range of temperature and partial pressure; different surfaces can have different coverage at the
same conditions, and different partial pressure has a different desorption temperature. In addition, these phase diagrams provide
useful information for adjusting the balance between temperature and CO partial pressure for a stable CO coverage and for
identifying the active surface and the initial states under given conditions. These results should also be very interesting for surface
science under ultra high vacuum conditions. |
| 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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