李于政同学在 Catalysis Science & Technology 期刊发表论文

由李于政同学完成的题目为“Theoretical Insights into Pt-Rh Alloy Nanoparticles: Stability, Elemental Distribution, and Catalytic Mechanisms for NO+ CO Reactions”的论文被期刊Catalysis Science & Technology接收。

本文研究了Pt-Rh双金属合金纳米颗粒的稳定结构及元素分布对NO+CO催化反应的影响。通过密度泛函理论和机器学习势的结合，采用蒙特卡洛和分子动力学模拟发现八面体形状最为稳定。研究表明，Rh原子多分布在颗粒内部，而Pt原子主要位于表面。进一步的催化性能分析显示，表面Pt原子促进N2重组，Rh原子有助于NO解离，特别是在次表层的Rh原子能增强这两种反应步骤。研究为设计双功能催化剂提供了重要指导。

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该文章基本信息如下：

  • 标题：Theoretical Insights into Pt-Rh Alloy Nanoparticles: Stability, Elemental Distribution, and Catalytic Mechanisms for NO+ CO Reactions

  • 作者：Yuzheng Li, Xianbao Duan*, Zhang Liu, Caoran Li, Fangwen Ye, Zhihong Zhang, Liuqing Chen, Chun Du, Qingbo Wang and Bin Shan*

  • 摘要：Pt–Rh bimetallic alloys hold significant promise in catalysis. This study theoretically delves into the stable configurations and elemental distributions of Pt–Rh alloy nanoparticles (NPs) and their influence on the NO + CO catalytic reaction. Initially, a comprehensive dataset for the Pt–Rh system is compiled via calculations based on density functional theory (DFT), followed by developing machine learning potential with accuracy akin to DFT. By employing hybrid Monte Carlo/molecular dynamics simulations, the study unveils that the octahedron-shaped NP is the most stable. Elemental distribution analysis highlights the prevalence of Rh atoms within the interior, particularly in the sub-surface layer, with Pt atoms predominantly occupying the top-surface layer. Building upon these insights, four surface models are crafted and their catalytic efficacy in the NO + CO reaction is evaluated via DFT calculations. The findings indicate that Pt atoms at the top-surface foster N2 recombination, Rh atoms facilitate NO dissociation, while Rh atoms in the sub-surface layer modestly enhance both processes. Hence, Pt–Rh alloy NPs featuring surfaces with both Pt and Rh atoms, with a dominance of Rh atoms in the sub-surface layer, are poised to demonstrate bifunctional catalytic prowess in the NO + CO reaction. This study offers crucial guidance for designing bifunctional catalysts for exhaust gas treatment.

  • 期刊：Catalysis Science & Technology

  • 链接：https://pubs.rsc.org/en/content/articlelanding/2024/cy/d4cy00755g/

Catalysis Science & Technology 是催化领域有广泛影响力的期刊，在中科院分区中属于化学大类3区期刊。