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首页> 外文期刊>Applied Surface Science >The influence of surface oxygen and hydroxyl groups on the dehydrogenation of ethylene, acetic acid and hydrogenated vinyl acetate on pure Pd(100): A DFT study
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The influence of surface oxygen and hydroxyl groups on the dehydrogenation of ethylene, acetic acid and hydrogenated vinyl acetate on pure Pd(100): A DFT study

机译：DFT研究：表面氧和羟基对乙烯，乙酸和氢化乙酸乙烯酯在纯Pd（100）上脱氢的影响

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摘要

On the basis of a Langmuir-Hinshelwood-type mechanism, the dehydrogenation of ethylene, acetic acid and hydrogenated vinyl acetate (VAH) on pure Pd(100) with surface oxygen atoms (Os) and hydroxyl groups (OHs) was studied with density functional theory (DFT) method. Our calculation results show that both Os and OHs can consistently reduce the activation energies of dehydrogenation of ethylene, acetic acid and VAH to some degree with only one exception that OHs somehow increase the activation energy of VAH. Based on Langmuir-Hinshelwood mechanism, the three dehydrogenation reactions in presence of surface Os and OHs are almost consistently favored, compared with the corresponding processes on clean Pd(100) surfaces, and thus a Langmuir-Hinshelwood-type mechanism may not be excluded beforehand when investigating the microscopic performance of the oxygen-assisted vinyl acetate synthesis on Pd(100) catalysts. (C) 2015 Elsevier B.V. All rights reserved.
机译：基于Langmuir-Hinshelwood型机理，研究了乙烯，乙酸和氢化乙酸乙烯酯（VAH）在纯Pd（100）上的脱氧反应，其中表面氧原子（Os）和羟基（OHs）具有密度泛函理论（DFT）方法。我们的计算结果表明，Os和OHs都能在一定程度上降低乙烯，乙酸和VAH的脱氢活化能，只有一个例外是OHs以某种方式增加了VAH的活化能。基于Langmuir-Hinshelwood机理，与在干净的Pd（100）表面上进行的相应处理相比，在表面Os和OHs存在的情况下，三个脱氢反应几乎始终如一地受到青睐，因此Langmuir-Hinshelwood型机理可能不会被事先排除。当研究氧气辅助乙酸乙烯酯在Pd（100）催化剂上合成的微观性能时。 （C）2015 Elsevier B.V.保留所有权利。

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  • 来源
    《Applied Surface Science》 |2016年第ptaa期|455-460|共6页
  • 作者

    Huang Yanping; Dong Xiuqin; Yu Yingzhe; Zhang Minhua;

  • 作者单位

    Tianjin Univ, R&D Ctr Petrochem Technol, Key Lab Green Chem Technol, Minist Educ, Tianjin, Peoples R China|Collaborat Innovat Ctr Chem Sci & Engn, Tianjin 300072, Peoples R China;

    Tianjin Univ, R&D Ctr Petrochem Technol, Key Lab Green Chem Technol, Minist Educ, Tianjin, Peoples R China;

    Tianjin Univ, R&D Ctr Petrochem Technol, Key Lab Green Chem Technol, Minist Educ, Tianjin, Peoples R China;

    Tianjin Univ, R&D Ctr Petrochem Technol, Key Lab Green Chem Technol, Minist Educ, Tianjin, Peoples R China;

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  • 正文语种 eng
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  • 关键词

    Surface oxygen; Hydroxyl; Dehydrogenation; Ethylene; Acetic acid; Hydrogenated vinyl acetate;

    机译：表面氧;羟基;脱氢;乙烯;乙酸;加氢乙酸乙烯酯;

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