Author: Berend Smit
Andres’s work on the cover of Chem Mat
A porphyrin ruthenium-based photocatalytic active MOF is studied by ab initio calculations. Photoinduced electron transfer from the porphyrin to the ruthenium occurs upon light absorption, leading to charge separation. Ref: Chem. Mat. 32 (10), 4194 (2020) doi: 10.1021/acs.chemmater.0c00356
Removing chromium from water
B. Valizadeh, T. N. Nguyen, S. Kampouri, D. T. Sun, M. D. Mensi, K. Stylianou, B. Smit, and W. L. Queen, A novel integrated Cr(vi) adsorption–photoreduction system using MOF@polymer composite beads J Mater Chem A (2020) http://dx.doi.org/10.1039/D0TA01046D Abstract: Herein, a novel integrated adsorption–photoreduction system, which captures highly mobile and toxic hexavalent chromium (Cr(VI)) from real-world (…)
Geometric Landscapes for Material Discovery
S. M. Moosavi, H. Xu, L. Chen, A. Cooper, and B. Smit, Geometric Landscapes for Material Discovery within Energy-Structure-Function Maps Chem Sci (2020) DIO: 10.1039/D0SC00049C Abstract Porous molecular crystals are an emerging class of porous materials formed by crystallisation of molecules with weak intermolecular interactions, which distinguishes them from extended nanoporous materials like metal-organic frameworks (…)
Charge transfer of a porphyrin ruthenium MOF
A. Ortega-Guerrero, M. Fumanal, G. Capano, I. Tavernelli, and B. Smit, Insights into the electronic properties and charge transfer mechanism of a porphyrin ruthenium-based Metal-Organic Framework Chem Mater (2020) DOI: 10.1021/acs.chemmater.0c00356 Abstract: Metal-organic frameworks (MOFs) have attracted significant attention in the field of solar-driven photo-catalysis. Recently, a porphyrin ruthenium-based MOF (Ru-TBP-Zn) has shown highly efficient co-catalyst-free (…)
Discovery of COFs for carbon capture
K. S. Deeg, D. Damasceno Borges, D. Ongari, N. Rampal, L. Talirz, A. V. Yakutovich, J. M. Huck, and B. Smit, In silico discovery of covalent organic frameworks for carbon capture ACS Appl. Mater. Interfaces (2020) http://dx.doi.org/10.1021/acsami.0c01659 Abstract: We screen a database of more than 69,000 hypothetical covalent organic frameworks (COFs) for carbon capture, using (…)
Taking Lanthanides out of isolation
S. Anderson, D. Tiana, C. Ireland, G. Capano, M. Fumanal, A. Gladysiak, S. Kampouri, A. Rahmanudin, N. Guijarro, K. Sivula, K. Stylianou, and B. Smit, Taking Lanthanides out of isolation: tuning the optical properties of metal-organic frameworks Chem Sci (2020) DOI: 10.1039/D0SC00740D Abstract: Metal organic frameworks (MOFs) are increasingly used in applications that rely on the (…)
Sustainable Hydrogenation of Nitroarenes to Anilines
F. P. Kinik, T. N. Nguyen, M. Mensi, C. P. Ireland, K. C. Stylianou, and B. Smit, Sustainable Hydrogenation of Nitroarenes to Anilines with Highly Active in-situ Generated Copper Nanoparticles ChemCatChem (2020) DOI: 10.1002/cctc.202000150 Abstract Metal nanoparticles (NPs) are usually stabilized by a capping agent, a surfactant, or a support material, to maintain their integrity. (…)
MOFs as kinetic modulators for branched selectivity
G. Bauer, D. Ongari, D. Tiana, P. Gäumann, T. Rohrbach, G. Pareras, M. Tarik, B. Smit, and M. Ranocchiari, Metal-organic frameworks as kinetic modulators for branched selectivity in hydroformylation Nat Commun 11 (1), 1059 (2020) DOI: 10.1038/s41467-020-14828-6 Abstract: Finding heterogeneous catalysts that are superior to homogeneous ones for selective catalytic transformations is a major challenge (…)
Descriptors for Photo-Catalytically Active MOFs
M. Fumanal, G. Capano, S. Barthel, B. Smit, and I. Tavernelli, Energy-based Descriptors for Photo-Catalytically Active Metal-Organic Frameworks Discovery J. Mater. Chem. A, (2020) doi: 10.1039/C9TA13506E Abstract: Metal-organic frameworks (MOFs) consist of metal nodes that are connected by organic linkers. They are thus highly chemically tunable materials given the broad range of potential linkers and (…)
Electronic and Optical Properties of MIL-125
G. Capano, F. Ambrosio, S. Kampouri, K. C. Stylianou, A. Pasquarello, and B. Smit, On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2 J Phys Chem C (2020) doi: 10.1021/acs.jpcc.9b09453 Abstract: The photoactive MIL-125 and MIL-125-NH2 Metal-Organic Frameworks (MOFs), despite a very similar crystalline structure, exhibit different optically behaviour. (…)