The dissociation reactions of ethanol molecules on Fe, Co and FeCo catalysts are investigated by ab initio molecular dynamics simulation to clarify the initial stages of carbon nanotube growth. It is found that the local arrangement of atoms determines which bond is likely to dissociate. For the dissociation of a C−C bond, the site with adjacent iron and cobalt atoms is advantageous. With regard to the dissociation of C−O bonds, if iron atoms are concentrated on the dissociated oxygen bonding site, the reaction is more likely to occur.

中文翻译：

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碳纳米管生长中合金催化剂上乙醇解离反应的从头算分子动力学模拟

通过从头算分子动力学模拟研究了乙醇分子在Fe，Co和FeCo催化剂上的解离反应，以阐明碳纳米管生长的初始阶段。发现原子的局部排列决定了哪个键可能解离。对于CC键的解离，具有相邻的铁和钴原子的位点是有利的。关于CO键的离解，如果铁原子集中在离解的氧键位上，则反应更可能发生。