TPCI - Materials Syntesis and Physical Chemistry

Open Framework Materials constitute a continuously growing class of porous crystalline materials that has attracted a lot of attention in the past few years. The two most known subcategories of this class are Metal-Organic Frameworks (MOFs) and Covalent-Organic Frameworks (COFs), which are further divided to smaller groups. MOFs are a class of hybrid porous materials that combine chemically bonded inorganic nodes containing metal centers and organic linker moieties, leading to the creation of a crystalline solid with well-defined pore structure. The large variety of inorganic nodes and organic linkers can provide porous materials with various topologies and tailor-made properties. Moreover, their chemical properties can be adjusted by the presence of functional groups in their pores, grafted on certain positions on the organic linkers. Open Framework materials have been considered as extremely promising materials for a large variety of applications, including gas storage and separation related to energy and environmental applications. Our research activity in these areas consider the design of Open Framework materials with enhanced hydrogen and methane storage capacities and the selective capture of gases with significant environmental impact such as carbon dioxide, hydrogen sulfide and fluorinated gases. Moreover, we have extended our research methodology in designing functionalized MOFs which will be able to selectively capture organic and inorganic pollutants by tailoring the host-guest interactions.

Design of multifunctional open framework materials

An Automated Machine Learning architecture for the accelerated prediction of Metal-Organic Frameworks performance in energy and environmental applications, Micro. Meso. Mat. 2020, 300, 110160.
https://doi.org/10.1016/j.micromeso.2020.110160
A Robust Machine Learning Algorithm for the Prediction of Methane Adsorption in Nanoporous Materials, J. Phys. Chem. A 2019, 123, 6080-6087.
https://doi.org/10.1021/acs.jpca.9b03290
Electrically Enhanced Hydrogen Adsorption in Metal-Organic Frameworks. ChemRxiv. Cambridge: Cambridge Open Engage; 2019; This content is a preprint and has not been peer-reviewed.
https://doi.org/10.26434/chemrxiv.8209304.v1
Directed assembly of a high surface area 2D metal–organic framework displaying the augmented “kagomé dual” (kgd-a) layered topology with high H₂ and CO₂ uptake, Inorg. Chem. Front. 2017, 4, 825-832.
https://doi.org/10.1039/C6QI00547K
Multiscale simulations reveal IRMOF-74-III as a potent drug carrier for gemcitabine delivery, J. Mat. Chem. B 2017, 5, 3277-3282.
https://doi.org/10.1039/C7TB00220C
OH-functionalization strategy in Metal-Organic frameworks for drug delivery Chem. Phys. Lett. 2017, 685, 114-118.
https://doi.org/10.1016/j.cplett.2017.07.053
Chemically intuited, large-scale screening of MOFs by machine learning techniques, npj Comput. Mater. 2017, 3. 40.
https://doi.org/10.1038/s41524-017-0045-8
Reticular Chemistry and the Discovery of a New Family of Rare Earth (4,8)-Connected Metal-Organic Frameworks with csq Topology Based on Re₄(μ3-Ο)₂(CΟΟ)₈ clusters, ACS Appl. Mater. Interfaces 2017, 9, 44560-44566.
https://doi.org/10.1021/acsami.7b16380
Reticular Synthesis of HKUST-like tbo-MOFs with enhanced CH₄ storage, J. Am. Chem. Soc. 2016, 138, 1568-1574.
https://doi.org/10.1021/jacs.5b11079
Outlook and challenges for hydrogen storage in nanoporous materials, Appl. Phys. A 2016, 122:151.
https://doi.org/10.1007/s00339-016-9651-4
Tuning the interaction strength and the adsorption of CO₂ in metal-organic frameworks by functionalization of the organic linkers, Micro. Meso. Mat. 2016, 227, 144-151.
https://doi.org/10.1016/j.micromeso.2016.02.045
Exceptional Gravimetric and Volumetric CO₂ Uptake in a Palladated NbO-type MOF Utilizing Cooperative Acidic and Basic, Metal-CO₂ Interactions, Chem. Comm. 2016, 10559-10562.
https://doi.org/10.1039/C6CC04790D
Enhancement of CO₂ adsorption in Magnesium Alkoxide IRMOF-10, J. Phys. Chem. C 2015, 119, 22001-22007.
https://doi.org/10.1021/acs.jpcc.5b05294
Hydrogen Storage with Spectroscopic Identification of Chemisorption Sites in Cu-TDPAT via Spillover from a Pt/Activated Carbon Catalyst, J. Phys. Chem. C 2014, 118, 2650-26763.
https://doi.org/10.1021/jp507395p
Drastic enhancement of the CO₂ adsorption properties in sulfone-functionalized Zr- and Hf-UiO-67 MOFs with Hierarchical Mesopores, Inorg. Chem. 2014, 53, 679.
https://doi.org/10.1021/ic402430n
Ab initio study of the adsorption of CO₂ on functionalized benzenes, ChemPhysChem 2014, 15, 905.
https://doi.org/10.1002/cphc.201300952