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Initial steps in methanol steam reforming on PdZn and ZnO surfaces: Density functional theory studies

机译：PdZn和ZnO表面甲醇蒸汽重整的初始步骤：密度泛函理论研究

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摘要

Recent experiments suggested that PdZn alloy on ZnO support is a very active and selective catalyst for methanol steam reforming (MSR). To gain insight into MSR mechanism on this catalyst, plane-wave density functional theory calculations were carried out on the initial steps of MSR on both PdZn and ZnO surfaces. Our calculations indicate that the dissociation of both methanol and water is highly activated on flat surfaces of PdZn such as (111) and (100), while the dissociation barriers can be lowered significantly by surface defects, represented hereby the (221), (110), and (321) faces of PdZn. The corresponding processes on the polar Zn-terminated ZnO(0001) surfaces are found to have low or null barriers. Implications of these results for both MSR and low temperature mechanisms are discussed.
机译：最近的实验表明，在ZnO载体上的PdZn合金是甲醇蒸汽重整（MSR）的非常活跃和选择性的催化剂。为了深入了解该催化剂的MSR机理，在PdZn和ZnO表面的MSR初始步骤上进行了平面波密度泛函理论计算。我们的计算表明，甲醇和水的离解在PdZn的平坦表面（例如（111）和（100））上都被高度活化，而离解势垒可以通过表面缺陷显着降低，因此以（221），（110）表示）和（321）PdZn面。发现极性终止于Zn的ZnO（0001）极性表面上的相应过程具有低或零的势垒。讨论了这些结果对MSR和低温机理的影响。

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  • 来源
    《Surface Science》 |2011年第8期|p.750-759|共10页
  • 作者

    Gregory K. Smith; Sen Lin; Wenzhen Lai; Abhaya Datye; Daiqian Xie; Hua Guo;

  • 作者单位

    Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, NM 87131, USA;

    Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, NM 87131, USA,Institute of Theoretical and Computational Chemistry, Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China;

    Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, NM 87131, USA,Institute of Theoretical and Computational Chemistry, Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China,Institute of Chemistry and the Use Meitner-Minerva Center for Computational Quantum Chemistry, the Hebrew University of Jerusalem, Jerusalem 91904, Israel;

    The Nanoscience and Microsystem Program, University of New Mexico, Albuquerque, NM 87131, USA,Department of Chemical and Nuclear Engineering, University of New Mexico, Albuquerque, NM 87131, USA;

    Institute of Theoretical and Computational Chemistry, Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China;

    Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, NM 87131, USA,The Nanoscience and Microsystem Program, University of New Mexico, Albuquerque, NM 87131, USA;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

    PdZn; ZnO; methanol steam reforming; dft;

    机译：钯锌;氧化锌;甲醇蒸汽重整;dft;

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