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Volume 30 Issue 10
Oct.  2023
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文章导航 >  矿物冶金与材料学报（英文）  > 2023  >  30(10): 2006-2013
Xiaobin Geng, Hui Yang, Wenping Guo, Xiaotong Liu, Tao Yang,  and Jinjia Liu, Theoretical study on the morphology of cobalt nanoparticles modulated by alkali metal promoters, Int. J. Miner. Metall. Mater., 30(2023), No. 10, pp. 2006-2013. https://doi.org/10.1007/s12613-023-2634-5
Cite this article as:
Xiaobin Geng, Hui Yang, Wenping Guo, Xiaotong Liu, Tao Yang,  and Jinjia Liu, Theoretical study on the morphology of cobalt nanoparticles modulated by alkali metal promoters, Int. J. Miner. Metall. Mater., 30(2023), No. 10, pp. 2006-2013. https://doi.org/10.1007/s12613-023-2634-5
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研究论文

碱金属助剂对钴纳米颗粒形貌调控的理论研究

  • 1)

    国家能源煤基液体燃料研发中心, 中科合成油技术有限公司, 北京 101400, 中国

  • 2)

    中国科学院山西煤炭化学研究所, 煤转化国家重点实验室, 太原 030001, 中国

  • 3)

    中国科学院大学, 北京 100049, 中国

  • 4)

    北京信息科技大学, 北京材料基因组工程高精尖创新中心, 北京 100101, 中国

  • 5)

    北京信息科技大学计算机学院, 北京 100101, 中国

  • 6)

    内蒙古师范大学化学与环境科学学院, 内蒙古绿色催化重点实验室, 呼和浩特 010022, 中国



  • 通讯作者:

    杨涛    E-mail: ytyangmei@bistu.edu.cn

    刘金家    E-mail: liujj6636@163.com

文章亮点

  • （1）首次系统研究了碱金属助剂在金属Co表面的吸附结构及其对表面电子性质的影响。
  • （2）明晰了金属Co表面热力学稳定性与碱金属助剂吸附的内在关系。
  • （3）揭示了碱金属助剂对金属Co晶体形貌的调控机制。
  • 金属钴纳米颗粒（NPs）作为多相催化反应中的重要催化剂，其性能的调控常常借助碱金属助剂的添加。金属钴的表面结构和形貌对碱金属助剂的添加非常敏感，但助剂对表面结构的调控机制目前仍不清楚。本研究利用密度泛函理论系统地研究了碱金属助剂（钠和钾）在面心立方（FCC）和六方最密堆积（HCP）钴晶体表面上的吸附结构及其吸附能。通过Wulff理论，揭示了碱金属助剂对不同表面的表面能和纳米颗粒形貌的调控效应。我们的研究发现，在FCC结构的钴晶体中，随着碱金属吸附覆盖度的增加，(111)晶面的暴露面积逐渐增加。然而，在较高的碱金属吸附覆盖度下，(311)、(110)和(100)晶面在纳米颗粒上不再暴露。与此不同的是，在HCP结构的钴晶体中，其Wulff形貌的主要暴露面为(0001)和$ \left(10\bar{1}1\right) $晶面，且该形貌受碱金属吸附覆盖度的影响较小。本研究为了解碱金属助剂对金属钴纳米颗粒形貌的调控机制提供了重要见解，为设计合成具有特定晶面和形貌的钴基纳米材料提供了理论指导。
    • Research Article

    Theoretical study on the morphology of cobalt nanoparticles modulated by alkali metal promoters

    + Author Affiliations
      Abstract
    • Cobalt nanoparticles (NPs) catalysts are extensively used in heterogeneous catalytic reactions, and the addition of alkali metal promoters is a common method to modulate the catalytic performance because the catalyst’s surface structures and morphologies are sensitive to the addition of promoters. However, the underlying modulation trend remains unclear. Herein, the adsorption of alkali metal promoters (Na and K) on the surfaces of face-centered-cubic (FCC) and hexagonal-closest packed (HCP) polymorphous cobalt was systematically investigated using density functional theory. Furthermore, the effect of alkali promoters on surface energies and nanoparticle morphologies was revealed on the basis of Wulff theory. For FCC-Co, the exposed area of the (111) facet in the nanoparticle increases with the adsorption coverage of alkali metal oxide. Meanwhile, the (311), (110), and (100) facets would disappear under the higher adsorption coverage of alkali metals. For HCP-Co, the Wulff morphology is dominated by the (0001) and ($ 10\bar{1}1 $) facets and is independent of the alkali metal adsorption coverage. This work provides insights into morphology modulation by alkali metal promoters for the rational design and synthesis of cobalt-based nanomaterials with desired facets and morphologies.
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