叶芳文同学在 Journal of Catalysis 期刊发表论文

由叶芳文同学完成的题目为“Theoretical insights into the regulation of Pt sintering via Co3O4 nano-islands for enhanced catalysis”的论文被期刊Journal of Catalysis接收。

本文研究了铂单原子与团簇的稳定性及烧结行为对铂基催化性能的影响规律，以四氧化三钴纳米岛为理想载体体系，结合密度泛函理论计算与机器学习原子间势方法，系统探究了铂与四氧化三钴纳米岛的相互作用机制。研究采用基于密度泛函理论数据集训练的机器学习势函数，实现了长时尺度下铂烧结过程的高效精准模拟；结果表明，四氧化三钴表面较强的铂 - 氧相互作用可显著提升金属 - 载体界面稳定性，有利于铂的表面润湿及锚定结构的形成。烧结模拟结果证实，四氧化三钴纳米岛可在宽温度范围内有效抑制铂单原子的迁移与烧结，使烧结率降幅达到 60% 至近 100%；而铂团簇的稳定效果则表现出显著的几何尺寸依赖性，仅当纳米岛尺寸与团簇尺度匹配时，界面锚定效应与几何约束作用才可协同抑制烧结行为，纳米岛尺寸过大或岛间间距过窄，反而会诱发铂团簇结构重构与团聚长大。该理论研究为高稳定性铂基催化剂的结构设计提供了理论依据，阐明了四氧化三钴纳米岛可通过化学锚定与几何约束的协同作用调控铂烧结行为、优化催化性能的应用潜力。

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该文章基本信息如下：

  • 标题：Theoretical insights into the regulation of Pt sintering via Co3O4 nano-islands for enhanced catalysis

  • 作者：Fangwen Ye, Xianbao Duan, Weijing Zhou, Yanan Li, Rongzhi Liu, Kun Cao, Yanwei Wen, Bin Shan

  • 摘要：The stability and sintering behavior of platinum (Pt) single atoms and clusters are critical factors influencing the performance of Pt-based catalysts. In this study, we employ density functional theory (DFT) calculations, complemented by machine learning (ML) interatomic potentials, to investigate the interaction of Pt with Co3O4 nano-islands, a promising stabilizing support. The ML potentials, trained on DFT data, enable efficient and accurate simulations of Pt sintering processes over extended timescales. The results reveal that strong Pt–O interaction on Co3O4 surfaces significantly enhance the metal-support interfacial stability, promoting Pt wetting and the formation of anchored structures. Sintering simulations demonstrate that Co3O4 nano-islands effectively inhibit the migration and sintering of Pt single atoms over a wide temperature range, reducing the sintering ratio by 60% to nearly 100%. In contrast, Pt cluster stabilization exhibits pronounced geometric dependence. Only when the nano-island size matches the cluster scale can interfacial anchoring and geometric constraints synergistically suppress sintering; excessively large nano-islands or overly narrow inter-island spacing may conversely induce cluster restructuring and coalescence. This theoretical study provides valuable insights into the design of stable Pt-based catalysts, highlighting the potential of Co3O4 nano-islands for controlling Pt sintering and improving catalytic performance through synergistic chemical anchoring and geometric confinement effects.

  • 期刊：Journal of Catalysis

  • 链接：https://www.sciencedirect.com/science/article/pii/S0021951726002782

Journal of Catalysis 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1区期刊。