| 夏文生,王南钦.合成气在Rh（111）上转化为乙醇的机理的键级守恒研究[J].分子催化,1993,(6):466-470 |
| 合成气在Rh（111）上转化为乙醇的机理的键级守恒研究 |
| Bond-Order-Conservation Model Study of the Mechanism of Ethanol Formation from Syngas Conversion on Rh(111) |
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| DOI： |
| 中文关键词: 键级守恒 乙醇 铑 反应机理 合成气 |
| 英文关键词:Bond-order-conservation, Ethanol synthesis, Rhodium, Reaction mechanism. |
| 基金项目:国家教委博士点基金资助课题 |
| 夏文生 王南钦 |
厦门大学化学系 厦门361005
(夏文生，王南钦)
，厦门大学化学系 厦门361005(张乾二)
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| 中文摘要: |
| Rh上乙醇的生成机理,目前主要有两类.一是Ichikawa等为代表提出的“CO解离—CH_x(x=2或3)—乙酰基—乙醇”机理;另一是蔡启瑞等的“CO缔合—甲酰基(金属氧卡宾)—卡宾—乙烯酮—乙酰基—乙醇”机理.本文用Shustorovich的键级守恒—Morse势(BOC-MP)法对其进行了研究 |
| 英文摘要: |
| Bond-order-conservation-Morse-potential approach has been used to study the mechanism of ethanol formation from syngas conversion on Rh (111). The results of our calculation show that the reaction for syngas on Rh may be considered through an associative mechanism in which the C2 oxygenates such as ethanol etc. are mainly produced by carbon monoxide (CO) insertion into carbene (CH2) and acetyl is mainly formed by the hydrogenation of ketene (CH2CO) intermediate. The possible rate- determining step (RDS) involved in ethanol formation is believed to be the hydrogenation of CO into formyl (HCO). In addition, the path of formation of CHx species is also discussed. |
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