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A study on the morphology and catalytic activity of gold nanoparticles by the kinetic Monte Carlo simulation

机译：动力学蒙特卡洛模拟研究金纳米颗粒的形貌和催化活性

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摘要

We studied the thermal-stability of supported Au nanoparticles on the substrates of different binding strength to gold by Monte Carlo simulations. It has been revealed that the stable Au morphology is determined by the temperature and the binding strength. When heated on the strongly-binding substrates, the Au nanoparticles would wet the substrate completely and form monolayer. The stable Au layered structure of few layers can be formed by the incomplete wetting of clusters on the intermediate-binding substrates. The simulation results are in good agreement with pertinent experimental and theoretical results. Based on the simulation results and experimental observations, we find the strong linkage between the top edge sites and the activity TOF of low-temperature CO oxidation. We conclude that the top edges sites of Au layered structures are possible reactive sites. This study may provide new perspective for controlling morphology and understanding catalytic activity of supported metallic clusters. (C) 2016 Elsevier B.V. All rights reserved.
机译：我们通过蒙特卡洛模拟研究了对金具有不同结合强度的基底上负载金纳米颗粒的热稳定性。已经发现，稳定的Au形态由温度和结合强度决定。当在牢固结合的基材上加热时，Au纳米颗粒将完全润湿基材并形成单层。通过中间结合基体上团簇的不完全润湿，可以形成几层的稳定的Au层状结构。仿真结果与相关实验和理论结果吻合良好。根据仿真结果和实验观察结果，我们发现顶部边缘位置与低温CO氧化活性TOF之间有很强的联系。我们得出结论，Au层状结构的顶部边缘部位是可能的反应部位。该研究可为控制形态和理解负载型金属簇的催化活性提供新的视角。 （C）2016 Elsevier B.V.保留所有权利。

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    《Applied Surface Science》 |2016年第may1期|433-436|共4页
  • 作者

    He Xiang; Chen Zhao-Xu;

  • 作者单位

    Chinese Acad Sci, Nanjing Inst Geog & Limnol, State Key Lab Lake Sci & Environm, Nanjing 210008, Jiangsu, Peoples R China;

    Nanjing Univ, Inst Theoret & Computat Chem, Sch Chem & Chem Engn, Key Lab Mesoscop Chem MOE, Nanjing 210093, Jiangsu, Peoples R China;

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