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首页> 外文期刊>RSC Advances >Source and major species of CHx (x=1-3) in acetic acid synthesis from methane-syngas on Rh catalyst: a theoretical study
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Source and major species of CHx (x=1-3) in acetic acid synthesis from methane-syngas on Rh catalyst: a theoretical study

机译：Rh催化剂上甲烷合成气合成乙酸中CHx的来源和主要种类（x = 1-3）：理论研究

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摘要

Density functional calculations have been carried out to investigate the source and major species of CHx (x = 1-3) involved in acetic acid synthesis from methane-syngas on the Rh(111) surface. All possible formation pathways of CHx (x = 1-3) from methane and syngas have been systematically investigated. For CHx formation from methane, our results show that CH is the most abundant species; for CHx formation from syngas, all CHx (x = 1-3) species form from CHO by CO hydrogenation, and the optimal formation routes of CHx show that CH and CH3 are the most abundant species rather than CH2 and CH3OH. On the other hand, CH formed by methane is more favourable than CH and CH3 formed by syngas; meanwhile, CO insertion into CHx species to form C-2 oxygenates as acetic acid precursors is more favourable than CO hydrogenation to CH and CH3. As a result, in acetic acid synthesis from methane-syngas, CHx (x = 1-3) species come from methane rather than syngas, and the corresponding primary species is CH. In addition, the CO in syngas is predominantly responsible for insertion reactions that produce CHCO, which is a C-2 oxygenate precursor leading to the formation of acetic acid. Furthermore, microkinetic modelling analysis shows that the major product of acetic acid synthesis from methane-syngas on the Rh(111) surface is CH3COOH, and that the production of CH3OH cannot compete with that of CH3COOH.
机译：已经进行了密度泛函计算，以调查参与从Rh（111）表面上的甲烷合成气合成乙酸的CHx的来源和主要种类（x = 1-3）。系统地研究了甲烷和合成气中所有可能形成CHx（x = 1-3）的途径。对于由甲烷形成的CHx，我们的结果表明CH是最丰富的物种。对于由合成气形成CHx的过程，所有CHx（x = 1-3）物种都是通过CO加氢从CHO中形成的，而CHx的最佳形成路线表明，CH和CH3是最丰富的物种，而不是CH2和CH3OH。另一方面，由甲烷形成的CH比由合成气形成的CH和CH3更有利。同时，CO插入CHx物种形成乙酸前体C-2含氧化合物比将CO加氢成CH和CH3更有利。结果，在由甲烷合成气合成乙酸中，CHx（x = 1-3）物种来自甲烷而不是合成气，而相应的主要物种是CH。另外，合成气中的CO主要负责产生CHCO的插入反应，CHCO是导致乙酸形成的C-2含氧化合物前体。此外，微动力学模型分析表明，Rh（111）表面甲烷合成气合成乙酸的主要产物是CH3COOH，而CH3OH的产生却无法与CH3COOH竞争。

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