ANR ComputationalCarbonCapture

Novel strategies for efficient carbon capture and release by metal-organic frameworks using computational methods JCJC 2015-2020

The idea behind this project is to develop novel MOFs that can capture CO2 more efficiently compared to existing materials by applying orginal strategies. Specifically, we propose to computationally design MOFs whose affinity for CO2 can be modified under light irradiation or by heating so that the adsorption and desorption can be performed each at the most convenient conditions, allowing to achieve a high energy efficiency and therefore a limited cost. We will study two families of MOFs for this purpose, I) photoactive MOFs, whose pore topology is modified by light or UV treatment and II) spin crossover MOFs, whose interaction with CO2 changes as a result of electronic transition induced by temperature.




Claudio Attaccalite: CNRS researcher @ CINAM;

Xavier Blase: CNRS researcher @ Neel:

Bess Vlaisavljevich: Assistant Professor @ South Dakota University;

Li-Chiang Lin: Assistant Professor @ OSU,  classical simulations;

Alberto Rodriguez Velamazan, beamline responsible @ ILL, spin crossover complexes, magnetic measurements, neutron scattering.



Roberta Poloni


Total Grant

278 300,00 euros


Azzam Charaf Eddin:

postdoc funded by ANR [2016-2017]


Photoresponsive MOFs for gas separation

Lorenzo A. Mariano

PhD funded by ANR/IMEP2 [2017-2020]


Spin crossover MOFs for efficient carbon capture


Aseem Rajan Kshirsagar:

PhD student funded by ANR [2017/2020]


Photoresponsive MOFs for efficient gas separation

Publications associated with the project

  1. Tuning Gas Adsorption by Metal Node‐Blocking in Photoresponsive Metal‐Organic Frameworks C-T. Yang, A. R. Kshirsagar, A. Charaf-Eddin, L.-C. Lin, R. Poloni, Chemistry: a European Journal (2018),;
  2. Long-range magnetic order in the porous metal-organic framework Ni(pyrazine)[Pt(CN)4] A. Rodriguez-Velamazan, O. Roubeau, R. Poloni, E. Lhotel, E. Palacios, M. Gonzalez, J. A. Real, Phys. Chem. Chem. Phys. 19, 29084 (2017);
  3. Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard U Correction, L. A. Mariano, B. Vlaisavljevich, R. Poloni, J. Chem. Theory Comput. 16, 6755−6762 (2020);
  4. Accurate Prediction of the S1 Excitation Energy in Solvated Azobenzene Derivatives via Embedded Orbital-Tuned Bethe-Salpeter Calculations A. R. Kshirsagar, G. D’Avino, X. Blase, J. Li, R. Poloni, J. Chem. Theory Comput. 16, 2021 (2020) & ChemRxiv, (2020);
  5. Divergent Adsorption-Dependent Luminescence of Amino- Functionalized Lanthanide Metal-Organic Frameworks for Highly Sensitive NO2 Sensors A. Gamonal, C. Sun, A. L. Mariano, E. Fernandez-Bartolome, E. SanVicente, B. Vlaisavljevich, J. Castells-Gil, C. Martí-Gastaldo, R. Poloni, R. Wannemacher, J. Cabanillas-Gonzalez, J. Sanchez Costa, J. Phys. Chem. Lett. 11, 3362–3368 (2020) & ChemRxiv:;
  6. Bethe-Salpeter Study of the Optical Absorption of trans and cis Azobenzene-Functionalized Metal-Organic Frameworks using Molecular and Periodic Models” A. R. Kshirsagar, C. Attaccalite, X. Blase, J. Li, R. Poloni J. Phys. Chem. C 125, 7401−7412 (2021) & ChemRxiv:;
  7. Improved Spin-State Energy Differences for Fe(II) molecular and crystalline complexes via the Hubbard U-corrected Density, L. A. Mariano, B. Vlaisavljevich, R. Poloni J. Chem. Theory Comput. 2021 in press & arXiv:;
  8. Strongly Bound Excitons in Metal-Organic Framework MOF-5: A Many-Body Perturbation Theory Study, A. R. Kshirsagar, X. Blase, C. Attaccalite, R. Poloni J. Phys. Chem. Lett. 12, 4045–4051 (2021) & ChemRXiv:;