1. Exploring the impact of separation wall characteristics on Pt particle sintering inhibition: A theoretical study.
- Author
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Li, Caoran, Duan, Xianbao, Li, Yuzheng, Ye, Rongli, Ye, Fangwen, Chen, Liuqing, Du, Chun, Cao, Kun, Zhang, Yuzhi, and Shan, Bin
- Subjects
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MOLECULAR dynamics , *METAL catalysts , *MACHINE learning , *TITANIUM dioxide , *SINTERING - Abstract
To explore strategies for enhancing catalyst stability, we investigated the impact of separation wall characteristics on the sintering behavior of TiO 2 -supported Pt particles using molecular dynamics simulations with self-developed machine learning potential. In the figure, (a) shows the simulation model and (b) shows the structure and dimensions of the separation wall. (c) shows the curves of the critical height of the separation wall and the ratio of the separation wall height to the Pt particle diameter as a function of the Pt particle diameter. (d) shows structural snapshots at the inflection points, with sintered structures on the left and non-sintered structures on the right. [Display omitted] • Height and width of separation walls inhibit sintering via distinct mechanisms. • Wall height-to-diameter ratio of 0.36–0.57 effectively mitigates sintering. • Excessively tall walls alter Pt particle shape, wider walls do not. • Developed machine learning potential for Pt-TiO 2 achieves accuracy comparable to first-principles. The performance of supported metal catalysts often diminishes significantly due to the sintering of metal particles. This study investigates the impact of separation wall characteristics on the sintering behavior of TiO 2 -supported Pt particles, aiming to enhance catalyst stability. We developed a machine learning potential for the Pt-TiO 2 system, achieving computational accuracy comparable to first-principles. Using molecular dynamics simulations, we explored how the height, width, and length of separation walls influence Pt particle sintering. Our results show that increasing the height and width of separation walls effectively inhibits sintering through distinct mechanisms. Increased height primarily acts as a physical barrier, while increased width creates an energy "valley" that anchors Pt particles, indirectly increasing inter-particle distances and thus reducing sintering. Additionally, we examined the impact of Pt particle diameter, finding that a wall height-to-diameter ratio between 0.36 and 0.57 effectively mitigates sintering. We also observed that excessively tall walls may overly attract Pt particles, altering their shape, whereas wider walls do not have this effect. This study provides theoretical insights and design guidelines for optimizing the anti-sintering performance of supported metal catalysts, crucial for improving their catalytic efficiency and longevity. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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