What is it about?

With CO2 emissions being an eminent threat of unprecedent global impact, cheap ways to separate it from related gas mixtures are regarded as one of the biggest environmental challenges of our century. One alternative to the current methods is membrane-based separations. However, with today’s available materials, membranes are trapped in an upper boundary permeability-selectivity performance, below the target values of industry related applications. Zeolitic-imidazolate frameworks (ZIFs) can lead to the development of membranes with high performance due to their functionalization that alters their separation performance. They haven’t achieved the status of game changer materials, though, due to limited knowledge of the structural modification-separation performance correlation. Although there are indications that replacement of the organic linker or the metal in ZIFs, affects considerably the diffusivity and separation of gases, no systematic investigation has been carried towards this direction.

SmartDeZIgn proposes a novel method for the design of ZIFs of unprecedented selectivity for CO₂ urgent separations: H₂/CO₂, CO₂/N₂ and CO₂/CH₄. The design will be based on the substitution of the organic linker and/or the metal centers of ZIFs. I will develop a computational tool based on machine learning methods which will screen all the suitable metals/linkers in combination with the hundreds of available ZIF topologies. The algorithm’s goal will be to find the missing correlation between these replacements and their impact on the separation efficiency of ZIFs. To achieve this, and contrary to the current screening machine learning-based methods, which focus solely on “static” host-guest interactions (sorption), my algorithm will take into account also the diffusivity (the governing mechanism in membrane-based separations), by adopting realistic structural flexibility response. This will facilitate the design of the optimum material for the three separations.

Researchers and contributors

Panagiotis Krokidas works on this project which is a synergy between MESL (INN) (Theodore Steriotis), EREL (INRASTES) (Michael Kainourgiakis and his postdoc Stelios Karozis) and SKEL (IIT) (George Giannakopoulos).

Publications

• Krokidas, P.; Karozis, S.; Moncho, S.; Giannakopoulos, G.; Brothers, E. N.; Kainourgiakis, M. E.; Economou, I. G.; Steriotis, T. A. Data Mining for Predicting Gas Diffusivity in Zeolitic-Imidazolate Frameworks (ZIFs). J. Mater. Chem. A 2022, 10, 13697–13703.

Project Information

Project ID: 894585

Acronym: SmartDeZIgn

Long Title: Smart Design Tool of High Performing ZIF Membranes for Important CO2-Related Separations

Time span: May 1, 2020 – April 30, 2022

Funding organization: European Commission

Contact person: Panagiotis Krokidas (p.krokidas@inn.demokritos.gr, p.krokidas@gmail.com)