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Initial stages of oxidation for Cu-based catalysts using density functional theory

机译：基于密度泛函理论的铜基催化剂氧化初期

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摘要

The adsorption, dissociation, and desorption of O-2 on Cu(111), Cu(110), and Cu(100) surfaces at different coverages were studied at the molecular level. The dissociation energies of O-2 molecules increase with the increase in coverage of adsorbed O-2. The saturated coverage of 0 atoms from dissociation of O-2 molecules on Cu(111), Cu(110), and Cu(100) surfaces are 0.25, 0.75, and 0.375 ML, respectively. Based on the computed Gibbs free energies, the relationships between 0 atoms/O-2 molecules and temperature, as well as O-2 partial pressure, on these surfaces are established. Cu(111), Cu( 110), and Cu(100) surfaces are covered by 0 atoms under ultra-high vacuum at 298 K, with 0 atom coverage of 0.25, 0.625, and 0.375 ML, respectively. Phase diagrams provide useful information on phase transition from Cu to Cu20 in terms of temperature and O-2 partial pressure. Results of this study may provide guidance in investigating the interaction between O-2 and transition metals. (C) 2016 Published by Elsevier B.V.
机译：在分子水平上研究了O-2在不同覆盖率的Cu（111），Cu（110）和Cu（100）表面上的吸附，解离和解吸。 O-2分子的解离能随着被吸附O-2的覆盖率的增加而增加。来自O（2）分子在Cu（111），Cu（110）和Cu（100）表面上解离的0原子的饱和覆盖率分别为0.25、0.75和0.375 ML。基于计算的吉布斯自由能，在这些表面上建立了0个原子/ O-2分子与温度之间的关系以及O-2分压。 Cu（111），Cu（110）和Cu（100）表面在298 K的超高真空下被0个原子覆盖，0个原子覆盖率分别为0.25、0.625和0.375 ML。相图根据温度和O-2分压提供了从Cu到Cu20的相变的有用信息。这项研究的结果可能为研究O-2与过渡金属之间的相互作用提供指导。 （C）2016由Elsevier B.V.发布

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  • 来源
    《Applied Surface Science》 |2016年第15期|85-94|共10页
  • 作者

    Zuo Zhi-Jun; Li Na; Liu Shi-Zhong; Han Pei-De; Huang Wei;

  • 作者单位

    Minist Educ & Shanxi Prov, Key Lab Coal Sci & Technol, Taiyuan 030024, Shanxi, Peoples R China;

    Minist Educ & Shanxi Prov, Key Lab Coal Sci & Technol, Taiyuan 030024, Shanxi, Peoples R China;

    SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA;

    Taiyuan Univ Technol, Coll Mat Sci & Engn, Taiyuan 030024, Shanxi, Peoples R China;

    Minist Educ & Shanxi Prov, Key Lab Coal Sci & Technol, Taiyuan 030024, Shanxi, Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Adsorption; Dissociation; Desorption; Coverage; Phase diagram;

    机译：吸附;离解;解吸;覆盖;相图;

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