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| 论文编号: |
122214O120120258 |
| 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: |
Surface morphology of H？gg iron carbide (χ-Fe5C2) from ab initio atomistic thermodynamics
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| 论文题目英文: |
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| 作者: |
赵妹
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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: |
1717-1717 |
| 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: |
Ab initio atomistic thermodynamics is utilized to achieve the understanding of the surface
structure and stability of ？-Fe5C2 under CO and synthesis gas (H2/CO) pretreatment
conditions in catalysts activation for Fischer-Tropsch synthesis (FTS). On the basis of the
computed surface free energy as a function of the carbon chemical potential (？C) by
considering temperature, pressure and H2/CO ratios, it is found that CO pretreatment favors
stable carbon-rich facets, while a small amount of H2 added into CO leads to a large decrease
in ？C, and thus stabilizing carbon-poor facets. This might explain the higher initial activity of
the FTS catalysts activated from CO pretreatment. Moreover, under both CO and H2/CO
pretreatments either low temperature or low pressure can lead to stable carbon-rich facets. |
| 英文摘要: |
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