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
email: roberta.poloni@simap.grenoble-inp.fr, roberta.poloni@gmail.com

Research interests

Gas separation in porous materials; carbon capture by metal-organic frameworks; ab initio calculations (DFT, TDDFT, GW/BSE); optical absorption in MOFs; efficient method for computing the thermodynamics of gas adsorption in porous materials; 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, CR1

2010 – 2013: postdoc with a joint appointment at the University of California at Berkeley and at the Molecular Foundry (LBNL), US

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

1998 – 2003: B. Sc. and M. Sc. Degree in Physics from Università di Camerino (UNICAM), Italy

By combining first-principle calculations and classical molecular simulations we demonstrate that the reversible decrease in gas adsorption measured upon light irradiation in recent experiments for PCN-123 MOF can be primarily attributed to the blocking of the strong adsorbing metal sites by azobenzene molecules upon isomerization to cis configuration [Chem. Eur. J 24, 15167 (2018) featured as Hot Paper].

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

roberta.poloni@simap.grenoble-inp.fr

roberta.poloni@gmail.com

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

+33 (0) 476 82 67 25