Author

Zuoshuai Xi

3 papers indexed here

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Review Oct 2026

Computational Insights into Catalytic Hydrogenation over M6O8-Node MOFs: From Active-Site Engineering to Data-Driven Catalyst Design

Metal–organic frameworks (MOFs) containing M6O8 secondary building units (SBUs) have attracted considerable attention as hydrogenation catalysts because of their structural robustness, tunable coordination environments, and diverse opportunities for active-site engineering. In recent years, density functional theory...

Wen-Ting Ding, Zuo-Shuai Xi, Shuang-Long Li et al. · ACS Catalysis · 0 citations

Sep 2026

Engineering local nitrogen coordination environments of Palladium subnanometric clusters in metal-organic frameworks for efficient hydrogenation.

Subnanometric clusters (SCs) bridge the gap between single-atom catalysts and nanoparticles by combining high atomic utilization with cooperative multi-atom effects. However, stabilizing low-coordinated SCs while maintaining accessible active sites remains challenging. Here, we introduce pyrazole-3,5-dicarboxylic acid...

Juan Chen, Zuo-Shuai Xi, Han Meng et al. · Journal of Colloid and Inter... · 0 citations

Aug 2026

Computational and AI-Assisted Rational Design of MOF-Based Catalysts for DCPD Hydrogenation

Metal–organic frameworks (MOFs) have emerged as versatile platforms for heterogeneous catalysis, owing to their structural tunability, well-defined active sites, and tailorable pore environments. Achieving efficient hydrogenation of complex molecules under mild conditions, however, remains challenging because the cat...

Yi-Fan Zhang, Zuo-Shuai Xi, Zhi-Meng Liu et al. · Accounts of Materials Resear... · 0 citations