Computational study of MOFs for an efficient carbon capture

Applications are invited for a fully funded 3-years PhD position to work on the electronic structure modeling of porous coordination polymers starting on October 1st 2017 and funded by the ANR ComputationalCarbonCapture.

We propose to design novel families of MOFs whose high affinity for CO2 can be modified under light treatment or high temperature, so that adsorption and desorption are performed each at the most convenient conditions. The idea is that the high heat of adsorption will allow for a large uptake, while the lower affinity for CO2 upon light or temperature treatment will allow for a lower regeneration energy and therefore a lower energy penalty. The work will involve the understanding of the mechanism by which experimentally synthesized photoactive materials composed by azo-benzene functionalized metal-organic frameworks are capable to selectively adsorb certain gases, in particular CO2 over N2. This will involve the study of the thermodynamics of gas uptake as well as the study of the isomerization mechanism of the light sensitive molecule attached to the MOF. Due to the poor performance of these alrady-synthesized materials, we seek to predict how these should be modified in order to enhance the efficiency of the process. We will also study spin crossover MOFs  with scope of computationally designing specific MOFs whose affinity for CO2 (choise of metallic nodes and ligands) and spin crossover transition (temperature, hysteresis) make them good candidate for efficient carbon capture materials.

The PhD candidate will learn to use several methods for this project, i.e. DFT, TDDFT, GW/BSE and classical molecular dynamics and Monte Carlo methods. The thesis will be performed at the SIMaP laboratory (http://simap.grenoble-inp.fr/) in Grenoble (France) under the supervision of Roberta Poloni, CNRS,  (http://www.robertapoloni.com/) but the PhD candidate is expected to interact also with other researchers involved, Claudio Attaccalite, CNRS,  (https://www.attaccalite.com/ Marseille, France) and Li-Chiang Lin (OSU, https://cbe.osu.edu/people/lin.2645).