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| 论文编号: |
122214O120120254 |
| 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: |
Journal of Catalysis
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| 年: |
2012
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| 卷: |
294 |
| 期: |
1 |
| 页: |
47-53 |
| 联系作者: |
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| 收录类别: |
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| 影响因子: |
6.002
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| 摘要: |
Ab initio atomistic thermodynamics is utilized to achieve the understanding of the surface structure and
stability of v-Fe5C2 under CO and synthesis gas (H2/CO) pretreatment conditions in catalyst activation for
Fischer–Tropsch synthesis (FTS). On the basis of the computed surface free energy (c) as a function of the
carbon chemical potential (lC) by considering temperature, pressure, and H2/CO ratios, it is found that CO
pretreatment favors stable carbon-rich facets, while small amount of H2 added into CO leads to a large
decrease in lC and thus stabilizing carbon-poor facets. The high activity of surface carbon toward hydro-
genation might explain the enhanced 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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| 外单位作者单位: |
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