A more effective catalysis of the CO₂ fixation with aziridines: computational screening of metal-substituted HKUST-1

Abstract

A vital issue for the fixation and conversion of CO2 into useful chemical products is to find effective catalysts. In this work, in order to develop more effective and diverse...

Hetero-bimetallic paddlewheel complexes for enhanced CO2 reduction selectivity in MOFs: a first principles study

“…In an effort to preserve some of the inherent rigidity of the MOF material, we constrained the positions of the C atoms of the acetate linkers to their crystallographic positions, allowing all other atoms to fully relax during the optimization steps. 6,32 We conducted all calculations using the M06L 35 density functional as implemented in the ORCA 5.0.3 36 software package. For basis sets, we employed def2-TZVPP for the metal atoms, def2-TZVP for the first coordination sphere around the metal atoms and the adsorbate molecules, and def2-SV(P) for all other atoms.…”

“…Several methodologies, including thermal hydrogenation 6–8 and (photo)electrochemical reduction, 9,10 are currently under investigation for the activation and utilization of CO 2 . Electrochemical reduction, in particular, offers a distinctive approach by allowing precise control over product formation through voltage modulation.…”

“…The process of CO 2 utilization involves its conversion into value-added materials, including various fuels (e.g., methane, methanol), fine chemicals (e.g., formaldehyde, formic acid), and feedstock materials (e.g., ethylene), thus serving as a sustainable alternative to petroleum-based resources. 5 Several methodologies, including thermal hydrogenation [6][7][8] and (photo)electrochemical reduction, 9,10 are currently under investigation for the activation and utilization of CO 2 . Electrochemical reduction, in particular, offers a distinctive approach by allowing precise control over product formation through voltage modulation.…”

Recent advances in metal–organic frameworks for gas adsorption/separation

“…1). [10][11][12][13][14][15][16] Due to the multifunctional and everincreasing demands, it is really wise to further focus on exploring structure-performance connection of MOFs by combining diversied strategies.…”

Metal-Free N-Doped Carbons for Solvent-Less CO2 Fixation Reactions: A Shrimp Shell Valorization Opportunity

“…This approach has been proposed for a variety of substrates such as epoxides and aziridines to name a few, and it has been successfully applied to achieve high-added-value chemicals including cyclic carbonates, maleic anhydrides, benzoxazine-2-ones, oxazolidinediones, and 2-oxazolidinones, among others. − Particularly relevant is the preparation of cyclic carbonates for the myriad of fields where these derivatives are involved in, from fuel additives, to lithium batteries as electrolytes, polar aprotic solvents, or feedstocks in the synthesis of polycarbonates. , …”