Theoretical Revisit of a Fe(CO)5-Catalyzed Water−Gas Shift Reaction

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• 作者：Fuli Zhang ; Liang Zhao ; Chunming Xu ; Yu Chen
• 刊名：Inorganic Chemistry
• 出版年：2010
• 出版时间：April 5, 2010
• 年：2010
• 卷：49
• 期：7
• 页码：3278-3281
• 全文大小：813K
• 年卷期：v.49,no.7(April 5, 2010)
• ISSN：1520-510X

文摘

We have revisited the water−gas shift reaction catalyzed by iron pentacarbonyl at the DFT-B3LYP level. The reaction mechanism proposed by Rozanska and Vuilleumier (Inorg. Chem. 2008, 47, 8635−8640) has been followed and revised. The results show that transition states TS4/5 and TS5/2_a actually connect other intermediates rather than those suggested by Rozanska and Vuilleumier. Furthermore, the entire reaction has been proven to proceed with processes 1 → 2 → 3 → 4 → 6 → 7 → 2. It is the first time that species 6 and 7 are reported as intermediates for this reaction mechanism.