Metal-organic frameworks for gas separation and gas detection
We are interested in understanding the electronic structure of different families of MOFs in order perform a computational design of optimum materials for gas capture and separation (CO2, NO2, SO2, H2S ...) and sensors. Specifically, we study lanthanide-based MOFs, spin crossover (SCO) MOFs and photoresponsive MOFs. The idea behind our current research is to develop novel MOFs that can efficiently desorb gas molecules upon light irradiation, for azobenzene functionalized MOFs, or under T-induced spin transition for SCO MOFs. We combine different electronic structure methods such as DFT, TDDFT, GW/BSE and CASPT2.
Classical Monte Carlo simulations are performed in collaboration with Ohio State University.
We are currently developing a joint experimental and computational project on the development of MOFs with a pressure induced bistability and large dielectric switching upon spin transition. MOF films and individual grains are studied usinga a home-made instrument that combines machanical and electrical local testing. Sample preparation is done at IMDEA nanociencia in Madrid.
(Roberta Poloni, Fabien Volpi)