Extensive industrial catalytic applications have shown that the confined nano-channels of zeolites can precisely regulate molecular diffusion and metal cluster migration, effectively enhancing the catalysts activity, selectivity, and stability.
A deep understanding and quantitative description of the coupling between confined "transport and reaction" processes are essential for designing and optimizing industrial zeolite catalysts. However, constructing such a theoretical model poses a significant challenge, largely due to the difficulty in precisely characterizing and describing these confined transport phenomena.
To address this challenge, a research team led by Prof. LIU Zhongmin and Prof. YE Mao, in collaboration with Prof. BAO Xiaojun and Prof. ZHU Haibo from Fuzhou University, proposed a theoretical model describing the migration-aggregation behavior of confined metal clusters within individual zeolite.
The study was published in Nature.
Using advanced first-principles simulations, the researchers investigated the migration and aggregation kinetics of metal clusters within the nanopores of silicate-1 (S-1). This work led to the establishment—for the first time—of a theoretical model specifically describing the migration-aggregation process of metal clusters within zeolite nanopores.
This model reveals the dynamic behavior of metal clusters within the S-1 micro-region and quantitatively describes how the crystal size of S-1 affects the spatial and temporal distribution of these clusters. The model's reliability was validated through various in-situ high-spatial-resolution spectroscopic charaterizations.
Using this model, the researchers discovered that the crystal size of S-1 plays a key role in regulating two competing mechanisms: surface aggregation of metal clusters, which leads to the formation of low-activity metal nanoparticles, and aggregation within the nanopores, which results in high-activity sub-nanomete.
Pt migration-lockup in zeolite for stable propane dehydrogenation catalyst. Zhikang Xu, Mingbin Gao, Yao Wei, Yuanyuan Yue, Zhengshuai Bai, Pei Yuan, Paolo Fornasiero, Jean-Marie Basset, Bingbao Mei, Zhongmin Liu, Haibo Zhu*, Mao Ye*, Xiaojun Bao*, Nature,doi.org/10.1038/s41586-025-09168-8,2025.
