Citation: Jiaze Wang, Rui Lin, Yurong Hu, Lin Li, Wenfu Yan, Yi Li. Topology-based pore matching for rapid screening of candidate zeolites[J]. Chinese Chemical Letters, ;2026, 37(12): 112613. doi: 10.1016/j.cclet.2026.112613 shu

Topology-based pore matching for rapid screening of candidate zeolites

Jiaze Wang ^{a, b} ,
Rui Lin ^a ,
Yurong Hu ^a ,
Lin Li ^b ,
Wenfu Yan ^a ,
Yi Li ^{a, b, *,}

a.
State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012, China
b.
International Center of Future Science, Jilin University, Changchun 130012, China

yili@jlu.edu.cn

Received Date: 3 January 2026
Revised Date: 28 February 2026
Accepted Date: 11 March 2026
Available Online: 12 March 2026

Figures(3)

Zeolites are microporous materials whose adsorption and catalytic performance are governed by their pore structures. Here, we present a topology-based pore matching method that simplifies complex pore channels into "node-link" networks, capturing both connectivity and global topological characteristics of accessible pores. This method enables efficient pore matching and rapid screening of candidate zeolites from massive structures for the first time. Using industrially relevant zeolite CHA as a representative example, our method identifies viable MTO catalyst candidates from both known and hypothetical zeolite databases (ABC-6 and Deem's PCOD). A representative candidate, AABABBCCAABBCC, was validated by DFT calculations to exhibit excellent MTO performance. Comparable success was achieved for six other industrial zeolites (FAU, LTA, etc.). This method offers intuitive characterization, exceptional efficiency, and strong interpretability for functional materials discovery.
- Zeolites,
- High-throughput screening,
- Pore topology,
- Hypothetical structures,
- Methanol-to-olefins
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