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Atomic-Scale Insights into the Low-Temperature Oxidation of Methanol over a Single-Atom Pt_1-Co_3O_4 Catalyst

机译：在单原子Pt_1-Co_3O_4催化剂上甲醇低温氧化的原子尺度见解

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摘要

Heterogeneous catalysts with single-atom active sites offer a means of expanding the industrial application of noble metal catalysts. Herein, an atomically dispersed Pt-1-Co3O4 catalyst is presented, which exhibits an exceptionally high efficiency for the total oxidation of methanol. Experimental and theoretical investigations indicate that this catalyst consists of Pt sites with a large proportion of occupied high electronic states. These sites possess a strong affinity for inactive Co2+ sites and anchor over the surface of (111) crystal plane, which increases the metal-support interaction of the Pt-1-Co3O4 material and accelerates the rate of oxygen vacancies regeneration. In turn, this is determined to promote the coadsorption of the probe methanol molecule and O-2. Density functional theory calculations confirm that the electron transfer over the oxygen vacancies reduces both the methanol adsorption energy and activation barriers for methanol oxidation, which is proposed to significantly enhance the dissociation of the C Symbol of the Klingon Empire H bond in the methanol decomposition reaction. This investigation serves as a solid foundation for characterizing and understanding single-atom catalysts for heterogeneous oxidation reactions.
机译：具有单原子活性位点的非均相催化剂为扩大贵金属催化剂的工业应用提供了一种手段。在此，提出了一种原子分散的Pt-1-Co3O4催化剂，该催化剂对甲醇的总氧化表现出极高的效率。实验和理论研究表明，该催化剂由Pt位点组成，其中Pt位点占据了大量的高电子态。这些位点对非活性的Co2 +位点具有很强的亲和力，并锚定在（111）晶面的表面上，从而增加了Pt-1-Co3O4材料的金属-载体相互作用，并加速了氧空位的再生速率。反过来，确定促进探针甲醇分子和O-2的共吸附。密度泛函理论计算证实，氧空位上的电子转移降低了甲醇的吸附能和甲醇氧化的活化势垒，这被认为可显着增强甲醇分解反应中克林贡帝国H键的C符号的离解。这项研究为表征和理解非均相氧化反应的单原子催化剂奠定了坚实的基础。

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  • 来源
    《Advanced Functional Materials》 |2019年第31期|1902041.1-1902041.10|共10页
  • 作者

    Jiang Zeyu; Feng Xiangbo; Deng Jianlin; He Chi; Douthwaite Mark; Yu Yanke; Liu Jian; Hao Zhengping; Zhao Zhen;

  • 作者单位

    Xi An Jiao Tong Univ, Sch Energy & Power Engn, State Key Lab Multiphase Flow Power Engn, Xian 710049, Shaanxi, Peoples R China;

    Xijing Univ, Shaanxi Engn Res Ctr Controllable Neutron Source, Xian 710123, Shaanxi, Peoples R China;

    China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China;

    Xi An Jiao Tong Univ, Sch Energy & Power Engn, State Key Lab Multiphase Flow Power Engn, Xian 710049, Shaanxi, Peoples R China|Univ Chinese Acad Sci, Natl Engn Lab VOCs Pollut Control Mat & Technol, Beijing 101408, Peoples R China;

    Cardiff Univ, Sch Chem, Cardiff Catalysis Inst, Main Bldg,Pk Pl, Cardiff CF10 3AT, S Glam, Wales;

    Columbia Univ, Dept Chem Engn, New York, NY 10027 USA;

    China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China;

    Univ Chinese Acad Sci, Natl Engn Lab VOCs Pollut Control Mat & Technol, Beijing 101408, Peoples R China;

    China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China|Shenyang Normal Univ, Inst Catalysis Energy & Environm, Shenyang 110034, Liaoning, Peoples R China;

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  • 正文语种 eng
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  • 关键词

    developed oxygen vacancies; DFT calculations; mechanism; single-atom catalysts; VOC low-temperature oxidation;

    机译：氧空位;DFT计算;机理;单原子催化剂;VOC低温氧化;

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