Friday, 19 November 2021 12:00


Materials Discovery and Molecular Engineering of Porous Materials

The building-block approach to the synthesis of metal-organic frameworks (MOFs) has opened the possibility to synthesise a virtually infinite number of these materials. This creates exciting opportunities, but also raises the question of how to identify and classify MOFs among the plethora of existing crystal structures. At the same time, experimental trial-and-error discovery of MOFs is not fast enough and therefore new methods accessible not only to computational researchers but mainly to experimentalists need to be developed.

To solve this problem, a curated database containing all the MOFs deposited in the Cambridge Structural Database (CSD) has been developed. This initiative provides the MOF community with tools to extract their desired structures from the pool of crystalline structures in the CSD and to visualise their data of interest. New capabilities have also been developed to enable researchers to browse and look for MOF families based on metal-clusters, chirality, surface chemistry (functional groups) and pore and network dimensionality. This has resulted in a regularly updated CSD-MOF subset of ca. 90,000 structures to date. With this tool, it has also demonstrated the power of the MOF subset for computational high-throughput screening (HTS), where their performance in different applications can be analysed.

The full cycle from the screening of MOFs to the identification and synthesis of optimal materials has been completed. To move it further, advances have been made on the shaping of MOF materials and in particular on porous, monolithic MOFs based on a sol-gel process without requiring binders and/or high pressures. The monolithic materials are able to retain the characteristic structure and porosity of the powders while showing a three times higher density and therefore three times higher volumetric gas adsorption capacity. This has resulted in some of the highest values reported to date for natural gas adsorption and carbon capture for conformed shaped porous solids. All in all, this represents a significant step forward in the shaping and densification of MOFs, opening the gate towards their applicability in real-world industrial applications where high volumetric adsorption capacities and resilient mechanical properties are critical.


David Fairen-Jimenez is a Professor of Molecular Engineering in the Department of Chemical Engineering & Biotechnology at the University of Cambridge, where he leads the Adsorption & Advanced Material Laboratory (AAML). His research into the application of metal-organic frameworks (MOFs) in energy applications and nanoscale drug delivery is underpinned by fundamental studies into molecular recognition and adsorption processes in nanoporous materials. His expertise has been built through integrated research which combines 1) synthesis and engineering of novel nanomaterials, 2) molecular modelling, 3) drug delivery processes for cancer treatment, and 4) sustainable industrial applications. He leads a multidisciplinary team of chemists, chemical engineers and biotechnologists.

He graduated with a PhD in porous materials in chemistry, under the supervision of Professor Carlos Moreno-Castilla, from the University of Granada in 2006. He then worked with Professor Tina Duren at the University of Edinburgh, studying adsorption in metal-organic frameworks combining advanced experimental techniques molecular and modelling for the design of novel functional materials. He expanded his research at Northwestern University (USA), working with Professor Randall Snurr and collaborating with Professors Hupp, Farha and Stoddart, and implementing new computational methods for H2 storage and toxic industrial compounds capture. He returned to the UK as a Royal Society University Research Fellow (URF) in Cambridge in late 2012, to initiate his independent career.

To date, David has published multiple papers and patents and has given many invited seminars and lectures at conferences and universities around the world. He is also a founder and Director at Immaterial Labs Ltd., a MOF manufacturing company for gas storage and air filtration, and Vector Bioscience Cambridge Ltd., a company for slower and controlled delivery of drugs using amorphous MOFs. In 2016 he was awarded a European Research Council (ERC) Consolidator Grant (€1.9M) for the “Design of NanoMOFs Capsules for Drug Delivery and Bioimaging” in cancer diagnosis and therapy. He has extensive experience of collaborations with industry having led current and past projects with Shell, BP and MedImmune.

For further information, please contact: