Highly Dispersed AuCu Nanoparticles Confined in Zr-MOFs for Efficient Methanol Synthesis from CO Hydrogenation.

Making use of novel materials to develop efficient catalysts is one of the research hotspots for CO hydrogenation to methanol. Herein, UiO-66, a typical Zr-MOF, was modified by ethylene diamine tetraacetic acid (EDTA) to serve as a substrate for the synthesis of AuCu bimetallic catalysts. The resultant AuCu@UiO-66-EDTA catalyst exhibited a superior methanol production rate, which delivered a high space-time yield of methanol (3.

High-Throughput Computational Exploration of MOFs with Open Cu Sites for Adsorptive Separation of Hydrogen Isotopes.

Effective separation of hydrogen isotopes still remains one of the extremely challenging tasks in industry. Compared to the present methods that are energy- and cost-intensive, quantum sieving technology based on nanostructured materials offers a more efficient alternative approach, where metal-organic frameworks (MOFs) featuring open metal sites (OMS) can serve as an ideal platform. Herein, a combination of periodic density functional theory (DFT) with dispersive correction and high-throughput molecular simulation was employed from thermodynamic viewpoints to explore the D/H separation properties of 929 experimental MOFs bearing a copper-paddlewheel unit.