Bond dissociation mechanism of ethanol during carbon nanotube synthesis via alcohol catalytic CVD technique: Ab initio molecular dynamics simulation
Bond dissociation mechanism of ethanol during carbon nanotube synthesis via alcohol catalytic CVD technique: Ab initio molecular dynamics simulation
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DOI：
10.1016/j.cplett.2014.02.002
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发表时间：
2014-03-18
影响因子：
2.8
通讯作者：
Yamaguchi, Shu
中科院分区：
文献类型：
--
作者：
Oguri, Tomoya;Shimamura, Kohei;Yamaguchi, Shu
采用从头算分子动力学方法研究了乙醇在镍团簇上的解离过程，揭示了碳纳米管合成过程中碳源分子键的解离机理。在镍簇上只有CHxCO碎片中的C-C键解离，而碎片之间没有C-O键解离的优先结构。解离偏好与独立分子中相应键的键解离能无关，但与镍表面上解离之前和之后的片段分子之间的能量差相关。此外，在连续模拟中，C-C键解离后发生碳链形成。(C)2014爱思唯尔有限公司版权所有。
Dissociation of ethanol on a nickel cluster is investigated by ab initio molecular dynamics simulation to reveal the bond dissociation mechanism of carbon source molecules during carbon nanotube synthesis. C-C bonds in only CHxCO fragments are dissociated on the nickel cluster, whereas there is no preferential structure among the fragments for C-O bond dissociation. The dissociation preference is uncorrelated with the bond dissociation energy of corresponding bonds in freestanding molecules but is correlated with the energy difference between fragment molecules before and after dissociation on the nickel surface. Moreover, carbon-chain formation occurs after C-C bond dissociation in a continuous simulation. (C) 2014 Elsevier B.V. All rights reserved.