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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Mechanistic insights into higher alcohol synthesis from syngas on Rh/Cu single-atom alloy catalysts
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Mechanistic insights into higher alcohol synthesis from syngas on Rh/Cu single-atom alloy catalysts

机译：从RH / Cu单原子合金催化剂上的合成气含量高醇合成的机械洞察力

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摘要

Low cost Cu-based catalysts are attractive options in catalyzing higher alcohol synthesis (HAS) from syngas. Introducing isolated Rh single atoms into the surfaces of these Cu catalysts has the potential to dramatically improve the performance of these Cu-based catalysts. In this work, extensive density functional theory (DFT) calculations were performed with periodic slab models to systematically investigate the possibility of using Rh/Cu single-atom alloys (SAAs) as HAS catalysts. The mechanism of ethanol synthesis from syngas on the representative Rh/Cu(111) and Rh/Cu(100) surfaces was elucidated. All possible formation pathways of the C-1 and C-2 fragments leading to the ethanol main product, as well as the methane and methanol by-products were considered. Our calculations show that for ethanol formation, the C-C bond coupling is easier over the Rh/Cu SAA catalysts than pure Cu catalysts, suggesting that Rh/Cu SAA catalysts are more favorable for the formation of higher alcohols.
机译：低成本的Cu基催化剂是催化来自合成气的高级酒精合成（具有）的吸引人。 将分离的RH单根原子引入这些Cu催化剂的表面具有可能显着改善这些Cu基催化剂的性能。 在这项工作中，使用周期性板式模型进行广泛的密度泛函理论（DFT）计算，以系统地研究使用RH / Cu单原子合金（SaaS）的可能性与催化剂。 阐明了从代表rH / Cu（111）和RH / Cu（100）表面上的合成气合成的乙醇合成的机制。 考虑了导致乙醇主要产物的C-1和C-2片段的所有可能的形成途径，以及甲烷和甲醇副产物。 我们的计算表明，对于乙醇形成，C-C键偶联比纯Cu催化剂更容易，表明Rh / Cu Saa催化剂更有利地形成高级醇。

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    Gao Yihao; Shi Lei; Li Shenggang; Ren Qinghua;

  • 作者单位

    Shanghai Univ Dept Chem Coll Sci 99 Shangda Rd Shanghai 200444 Peoples R China;

    Chinese Acad Sci Shanghai Adv Res Inst CAS Key Lab Low Carbon Convers Sci &

    Engn 100 Haike Rd Shanghai 201203 Peoples R China;

    Chinese Acad Sci Shanghai Adv Res Inst CAS Key Lab Low Carbon Convers Sci &

    Engn 100 Haike Rd Shanghai 201203 Peoples R China;

    Shanghai Univ Dept Chem Coll Sci 99 Shangda Rd Shanghai 200444 Peoples R China;

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  • 正文语种 eng
  • 中图分类 物理学;化学;
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