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Preprint Sep 2026

An encoded asymmetric ligand for metal-selective topological assembly of two-dimensional metal-organic frameworks

Two-dimensional metal-organic frameworks (2D MOFs), with diverse topological architectures, provide a powerful platform for exploring unconventional electronic and lattice-dynamical responses. Yet their structural diversity remains fundamentally constrained by the fixed geometry of high-symmetry ligands. Here, we intro...

Hui-Min Qi, Jin-Kun Guo, Xin-Yan Wu et al. · 0 citations
Preprint Aug 2026

Mode-Specific Dynamics of $\text{CO}_2$ Hydrogenation on Copper: The Hidden Role of Molecular Rotation

Catalytic hydrogenation of $\text{CO}_2$ to formate on copper is a key elementary step for $\text{CO}_2$ utilization. Previous experimental and theoretical studies suggested an Eley-Rideal mechanism for this reaction, promoted by bending vibrational excitation, yet direct state resolved evidence remains lacking. Here,...

Junfan Xia, ZhiKai Jiang, Yao-Long Zhang et al. · 0 citations
Oct 2026

Machine learning molecular dynamics for reaction rates of CO oxidation on Pt(111): Impact of site preference and oxygen coverage.

The kinetics of elementary surface reactions lay the foundation of our understanding of heterogeneous catalysis. However, accurate determination of surface reaction rates is by no means a trivial task. A prominent example is the oxidation of CO on Pt(111), where accurate rate constants were determined recently by exper...

Ru-Hao Fan, Chen Li, Bin Jiang · 0 citations

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