Selective nitrogen capture by porous hybrid materials containing accessible transition metal ion sites

Abstract

Molecular simulations have largely contributed to the emergence of Metal Organic Frameworks (MOFs) not only for the resolution of the crystal structures of the most complex and poorly crystallized solids but also to enumerate all the plausible structures constructed by the assembly of a large diversity of inorganic and organic building blocks. Besides this in silico design of novel MOFs which has been only rarely validated so far by the post-synthesis of the desired material, a computational effort has been deployed to modulate the chemical and topological features of existing architectures specifically targeted for societally-relevant applications. Molecular modelling has been also frequently used to guide interpretation of the experimental data by providing a deep understanding of the microscopic adsorption/separation mechanism with the objective to drive the synthesis effort towards tuned materials with the required features for an optimization of their properties. This presentation will highlight the invaluable contribution of the computational approaches from the birth of novel MOFs and their structure elucidations to the characterization and understanding of their properties, throughout recent advances our groups have made in this field. A special emphasizes will be devoted to a series of recent MOFs that show promising adsorption/separation performances for natural gas upgrading, carbon capture and interesting features for mechanical energy storage and proton conduction.

Electrochemical Synthesis of Ammonia Based on a Perovskite LaCrO3 Catalyst

“…reported that chromium was a promising catalytic material for NRR since Cr 3+ showed the capability to strongly adsorb the N 2 over CH 4 and O 2 . This was thanks to the bonding character of the molecular orbitals with a back‐bonding interaction between N 2 and Cr(III) . In this study, we therefore fabricated LaCrO 3 as a possible electrocatalyst for NRR.…”

Preparation of poly(ether‐block‐amide)/poly(amide‐co‐poly(propylene glycol)) random copolymer blend membranes for CO2/N2 separation

“…Therefore, advanced CO 2 separation technology is urgently needed to improve national competitiveness and economy level. CO 2 separation using membrane technology is a cost‐effective and energy‐effective process as compared to traditional separation technologies such as cryogenic separation and pressure swing adsorption . To date, gas separation membrane research mainly focuses on inorganic, polymeric, and mixed matrix membranes.…”

Selective nitrogen adsorption via backbonding in a metal–organic framework with exposed vanadium sites

“…Although some metal-organic frameworks are known to contain metal centers with the appropriate electronic configuration for π-backbonding, the lack of diffuse orbitals or the requisite molecular orbital energies has prevented realization of an effective adsorbent for π-acidic gases 17,18 .…”