Naslov
Molecular modelling of porous organic materials with azo, azoxy and azodioxy linkages

Autori
Kodrin, Ivan

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, neobjavljeni rad, znanstveni

Skup
Ab initio Modeling in Solid State Chemistry

Mjesto i datum
London, Ujedinjeno Kraljevstvo, 19.09.2022. - 23.09.2022

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Covalent organic polymers ; Periodic DFT

Sažetak
The development of novel materials, devices and processes to capture CO2 efficiently is one of the major goals in the materials science today. Porous organic materials with building units directly connected by nitrogen-nitrogen linkages emerged as an alternative for the selective adsorption of CO2 over N2. While azo-linked covalent organic polymers are usually amorphous solids, the self-addition polymerizations of polynitroso monomers can result in crystalline materials. We focused our project on the investigation of the effects of different building units and nitrogen-nitrogen linkages (azo, azoxy and azodioxy) on structural (crystalline vs. amorphous) and functional properties (porosity and gas adsorption) of newly synthesised porous materials. The comprehensive computational study was based on the calculation of binding energies between the selected molecular fragments and gas molecules, visualisation of electrostatic potential maps and GCMC simulations to obtain adsorption isotherms and density plots. Model systems were constructed from trigonal building units (triphenylbenzene and triphenyltriazine) connected by three different nitrogen-nitrogen linkages (azo, azoxy and azodioxy). Different types of stackings between 2D layers with hexagonal pores were investigated and grand-cannonical Monte Carlo simulations performed to calculate the CO2 and N2 adsorption isotherms at room temperatures. Preliminary studies indicated azodioxy linkages enhances adsorption of CO2 in comparison with other investigated nitrogen-nitrogen linkages (azo and azoxy).

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA