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| 论文编号: |
122214O120120255 |
| 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 Study of Mo2C and M-MoS2 Surface Morphology and Catalysis
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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: |
第十六届全国催化学术会议论文集
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| 年: |
2012
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| 卷: |
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| 期: |
1 |
| 页: |
334-334 |
| 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: |
The surface morphology and stability of Mo2C surfaces have 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.
1,2
On the
basis of the Wulff-type particle shapes from surface Gibbs free energies the β-Mo2C(101) facet
represents the largest surface area of β-Mo2C, and the ？-Mo2C(111) facet represents the largest surface
area of ？-Mo2C. Our findings are in perfect agreement with the results of high resolution transmission
electron microscopy. The relationship between surface CO coverage 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 experimentally recorded temperature programmed desorption (TPD)
spectra. Furthermore, the water-gas shift reaction mechanisms on the Fe, Co, Ni modified-MoS2
catalysts have been computed; and the redox path (CO + H2O → CO + O + 2H; CO + O + 2H → CO2 +
H2) and the carboxy path (CO + OH → COOH; COOH → CO2 + H) have been proposed and compared. |
| 英文摘要: |
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