Project description DEENESFRITPL Modelling electric field control of metal–organic frameworks to promote hydrogen uptake Metal–organic frameworks (MOFs) are porous crystalline materials consisting of a 3D network of metal ions held in place by organic molecules. Their very high porosity and resulting large surface areas relative to volumes have gained attention for gas storage and gas separation. With the support of the Marie Skłodowska-Curie Actions programme, the HydroMOF project will investigate MOF utility in hydrogen storage, a key challenge to a hydrogen economy. Specifically, the project will use machine learning interatomic potentials to investigate the promotion of hydrogen storage in MOFs through structural changes including pore opening and closing via the application of an electric field. Show the project objective Hide the project objective Objective Hydrogen storage is a key technological barrier to the development and widespread use of hydrogen energy in transportation, stationary, and portable applications. The safe and efficient storage of H2 is an important and still challenging issue. In this regard, metal-organic frameworks (MOFs) possessing large surface areas, a variety of topological/chemical structures, high porosities, and high stabilities are considered promising nanoporous materials for gas storage applications. Theoretical studies have shown that electric fields can promote gas storage in MOFs by inducing controlled structural changes, which has recently been experimentally confirmed.To unravel the underlying mechanisms at the atomic level, I aim to investigate the H2 storage characteristics of electric field responsive MOFs by combining machine learning (ML) and molecular modeling methods. In order to model switchable MOFs, I will construct machine learning potentials and use them in Molecular Dynamics (MD) simulations in order to overcome the restricted time and length scales of ab-Initio MD, and the accuracy and reliability concerns of MD. In order to determine the H2 uptakes of the MOFs, I will push the limits further and combine machine learning potentials with the Grand Canonical Monte Carlo (GCMC) simulations. The main research objectives are to generate accurate machine learning potentials with a low computational time cost, determine how selected MOFs react to an applied electric field, control pore opening/closing, control and improve H2 uptake by switching electric field, determine the impact of an electric field on the interaction between the host and H2 as well as on the presence of different adsorption sites. This project has the potential to be a “door-opener” for fast and accurate design of switchable MOFs and boosting their applications in H2 storage by providing a fundamental perspective. Fields of science natural sciencescomputer and information sciencesartificial intelligencemachine learningengineering and technologyenvironmental engineeringenergy and fuelsrenewable energyhydrogen energy Keywords Machine learning methods in Chemistry Programme(s) HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA) Main Programme Topic(s) HORIZON-MSCA-2021-PF-01-01 - MSCA Postdoctoral Fellowships 2021 Call for proposal HORIZON-MSCA-2021-PF-01 See other projects for this call Funding Scheme MSCA-PF - MSCA-PF Coordinator RUHR-UNIVERSITAET BOCHUM Net EU contribution € 142 265,52 Address Universitaetsstrasse 150 44801 Bochum Germany See on map Region Nordrhein-Westfalen Arnsberg Bochum, Kreisfreie Stadt Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window EU contribution No data Participants (1) Sort alphabetically Sort by Net EU contribution Expand all Collapse all GEORG-AUGUST-UNIVERSITAT GOTTINGEN STIFTUNG OFFENTLICHEN RECHTS Participation ended Germany Net EU contribution € 47 421,84 Address Wilhelmsplatz 1 37073 Gottingen See on map Region Niedersachsen Braunschweig Göttingen Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window EU contribution No data
