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首页> 外文期刊>Catalysis science & technology >Insight into the preferred formation mechanism of long-chain hydrocarbons in Fischer-Tropsch synthesis on Hcp Co(10-11) surfaces from DFT and microkinetic modeling
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Insight into the preferred formation mechanism of long-chain hydrocarbons in Fischer-Tropsch synthesis on Hcp Co(10-11) surfaces from DFT and microkinetic modeling

机译：洞察的首选形成机制长链碳氢化合物在费合成Hcp有限公司(年级)的表面从DFT和microkinetic建模

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摘要

DFT calculations, together with microkinetic modeling, have been employed to probe into the preferred mechanism of hydrocarbon C-C chain growth on Co(10-11) surfaces during Fischer-Tropsch synthesis. The results show that both CH and CH2 are favored CHx (x = 1-3) monomers, and are much easier to be formed than CH4 and CH3OH. CH and CH2 self-coupling via a carbide mechanism realizes the initial C-C chain formation, rather than via a CO/CHO insertion mechanism. Meanwhile, CH3CH2 is the favored C-2 monomer, and is predominantly formed via a carbide mechanism rather than via a CO/CHO insertion mechanism, leading to C2H5OH formation. Starting from CH3CH2 intermediates, CH3CH2 coupling with CH2 to form CH3CH2CH2 realizes further C-C chain growth from C-2 to C-3 species, instead of a CO/CHO insertion mechanism leading to C3H7OH formation. Thus, the proposed mechanism of C-C chain growth is that RCH2CH2 coupling with CH2 to R' CH2CH2 (R' = RCH2) realizes C-C chain growth. Meanwhile, CHO insertion into RCH2CH leads to RCH2CHCHO, followed by its hydrogenation to an alcohol. However, microkinetic modeling shows that the effect of CH4 formation on the production of C2+ hydrocarbons should be considered, whereas alcohols have a negligible effect on the selectivity of C2+ hydrocarbons. Our results confirm that Co(10-11) surfaces exhibit a better catalytic activity and selectivity toward C2+ hydrocarbon formation.
机译：与microkinetic DFT计算,在一起建模、被调查了烃碳碳链的首选机制有限公司(年级)表面在增长费托合成。CH和CH2都青睐CHx (x = 1 - 3)单体,更容易形成CH4和CH3OH。硬质合金机制实现初始碳碳链形成,而不是通过一个有限公司/赵插入机制。单体,主要是通过形成的硬质合金的机制,而不是通过一个公司/曹插入机制,导致C2H5OH形成。从CH3CH2中间体,CH3CH2耦合与CH2 CH3CH2CH2实现形式进一步从c - 2 c - 3种碳碳链增长,而不是公司/赵插入主要机制C3H7OH形成。RCH2CH2耦合的碳碳链增长CH2 R ' CH2CH2 (R = RCH2)实现碳碳链增长。导致RCH2CHCHO,紧随其后的是其加氢酒精。表明,甲烷的影响形成的生产的C2 +烃考虑,而醇可以忽略不计影响C2 +烃的选择性。我们的研究结果证实,公司(年级)的表面表现出更好的催化活性和选择性对C2 +烃的形成。

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