SIMaP laboratory, Grenoble

Science et Ingénierie des MAtériaux et Procédés
Univ. Grenoble Alpes
1130 rue de la Piscine – BP 75 – F-38402 Saint MARTIN D’HÈRES CEDEX
tel: +33 (0) 476 82 67 25

Recent research interests

  • Ab initio calculations (density methods and wavefunction methods for both ground and excited states);
  • gas adsorption in porous materials; carbon capture by metal-organic frameworks;
  • electronic structure of MOFs;
  • efficient methods to compute thermodynamics of gas adsorption in porous materials (ab initio Widom insertion);
  • spin crossover materials; azobenzene-functionalized MOFs;
  • XCH KS-based calculations of x-ray spectra; electronic structure of high Tc superconductors

Short Bio

2014 – present: CNRS researcher at SIMaP lab, CR1, Grenoble

2010 – 2013: postdoc at the University of California at Berkeley and Molecular Foundry (Lawrence Berkeley National Lab), USA

2007 – 2009: postdoc at the ICMAB, Barcelona, Spain

2004 – 2007: PhD at the ESRF (European Synchrotron Radiation Facility) and Université Claude Bernard Lyon 1, France

1999 – 2003: Degree in Physics, Università di Camerino (UNICAM), Italy

Some studies of CO2 capture by MOFs

Combined experiments and calculations of NEXAFS spectra allow to explore and understand the local signature of molecular adsorption at open metal sites in MOF-74  [J. Am. Chem. Soc. 135, 18183, 2013]

Using a van der Waals corrected functional we demonstrate that a chemical bond analysis and electrostatic considerations can be used to predict trends of CO2 binding affinities to MOFs with transition open metal cations  [J. Phys. Chem. Letters 5, 861, 2014]

NEXAFS calculations allow to identify the mechanims by which diamine-appended MOFs chemisorb CO2. Spectral changes arise from a quasi-trigonal carbamate that is hydrogen bonded to an amminium cation (insertion structure in Figure)  [Phys. Chem. Chem. Phys. 17, 21448, 2015]

Trends in binding energies of CO2 in two families of MOFs computed using the family of vdW functionals developed by Langreth and Lundvist can be rationalized in terms of enhancement  factor and the reduced density gradients around CO[J. Phys. Chem. A 116, 4957, 2012]

Contact details

1130 rue de la Piscine – BP 75 – F-38402 ST MARTIN D HERES CEDEX

+33 (0) 476 82 67 25