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首页> 外文期刊>Physical chemistry chemical physics: PCCP >CO oxidative coupling to dimethyl oxalate over Pd-Me (Me = Cu, Al) catalysts: a combined DFT and kinetic study
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CO oxidative coupling to dimethyl oxalate over Pd-Me (Me = Cu, Al) catalysts: a combined DFT and kinetic study

机译:CO氧化与在PD-ME上的草酸二甲酯(ME = Cu,Al)催化剂:一种组合的DFT和动力学研究

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摘要

CO oxidative coupling to dimethyl oxalate (DMO) on Pd(111), Pd-Cu(111) and Pd-A[(111) surfaces was systematically investigated by means of density functional theory (DFT) together with periodic slab models and micro-kinetic modeling. The binding energy results show that Cu and Al can be fine substrates to stably support Pd. The favorable pathway for DMO synthesis on these catalysts starts from the formation of two COOCH3 intermediates, followed by the coupling to each other, and the catalytic activity follows the trend of Pd-A(111) Pd(111) Pd-Cu(111). Additionally, the formation of DMO is far favorable than that of dimethyl carbonate (DMC) on these catalysts. The results were further demonstrated by micro-kinetic modeling. Therefore, Pd-A bimetallic catalysts can be applied in practice to effectively enhance the catalytic performance and greatly reduce the cost. This study can help with fine-tuning and designing of high-efficient and low-cost Pd-based bimetallic catalysts.
机译:通过密度泛函理论(DFT)以及周期性板式模型和微观 - 通过密度泛函理论(DFT)来氧化与草酸二甲酯(DMO),Pd(111),Pd-Cu(111)和PD-A [(111)表面进行系统地研究。 动力学建模。 结合能量结果表明,Cu和Al可以是稳定支持Pd的细基板。 对这些催化剂的DMO合成的有利途径从形成两种CoOch3中间体的形成,然后彼此偶联,催化活性遵循PD-A(111)&gt的趋势。 PD(111)& PD-Cu(111)。 另外,DMO的形成远远优于这些催化剂上的碳酸二甲酯(DMC)的形成。 通过微动型模型进一步证明了结果。 因此,可以在实践中应用PD-A双金属催化剂以有效提高催化性能并大大降低成本。 本研究可以帮助微调和设计高效和低成本的PD基础双金属催化剂。

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    Taiyuan Univ Technol Minist Educ Key Lab Coal Sci &

    Technol 79 West Yingze St Taiyuan 030024 Shanxi Peoples R China;

    Taiyuan Univ Technol Coll Chem &

    Chem Engn 79 West Yingze St Taiyuan 030024 Shanxi Peoples R China;

    Taiyuan Univ Technol Coll Chem &

    Chem Engn 79 West Yingze St Taiyuan 030024 Shanxi Peoples R China;

    Univ Wyoming Dept Chem &

    Petr Engn 1000 E Univ Ave Laramie WY 82071 USA;

    Chinese Acad Sci Inst Coal Chem State Key Lab Coal Convers Taiyuan 030001 Shanxi Peoples R China;

    Taiyuan Univ Technol Minist Educ Key Lab Coal Sci &

    Technol 79 West Yingze St Taiyuan 030024 Shanxi Peoples R China;

    Taiyuan Univ Technol Minist Educ Key Lab Coal Sci &

    Technol 79 West Yingze St Taiyuan 030024 Shanxi 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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