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| 论文编号: |
122214O120110052 |
| 第一作者所在部门: |
905组 |
| 中文论文题目: |
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| 英文论文题目: |
Chain growth mechanism of Fischer–Tropsch synthesis on Fe5C2(0 0 1)
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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: |
Journal of Molecular Catalysis A: Chemical
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| 年: |
2011
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| 卷: |
346 |
| 期: |
1 |
| 页: |
55 |
| 联系作者: |
焦海军 |
| 收录类别: |
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| 影响因子: |
2.872
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| 摘要: |
The chain growth mechanisms of Fischer–Tropsch synthesis on Fe5C2(0 0 1) were investigated at the levels
of density functional theory. On the H2 and CO co-adsorbed surface, the formation of CH and CCO is the
most favored initial steps. The subsequent steps of CCO coupling with C into CCCO and CCO hydrogenation
into CCH2 and CHCH are competitive. Furthermore, CCH from CCH2 and CHCH dehydrogenation can
couple with C to form CCCH. Since chain initiation from CO insertion obeys insertion mechanism, and
chain propagation from CCH coupling obeys carbide mechanism, both mechanisms are operative and cooperative
in Fischer–Tropsch synthesis. The carburized active surfaces can be regenerated and maintained
by CO adsorption on the vacancy site, followed by hydrogenation into surface formyl (CHO) and successive
dissociation into surface CH and O. In addition surface O can be hydrogenated into surface OH, and H2O
formation from surface OH disproponation is energetically more favored than surface OH hydrogenation. |
| 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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