Category: Recent Publications
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. (…)
Data-driven design of MOFs for wet flue gas CO2 capture
P. G. Boyd, A. Chidambaram, E. García-Díez, C. P. Ireland, T. D. Daff, R. Bounds, A. Gładysiak, P. Schouwink, S. M. Moosavi, M. M. Maroto-Valer, J. A. Reimer, J. A. R. Navarro, T. K. Woo, S. Garcia, K. C. Stylianou, and B. Smit, Data-driven design of metal–organic frameworks for wet flue gas CO2 capture Nature (…)
Carbons with Regular Pore Geometry as Supercapacitor Charge Storage
Y. M. Liu, C. Merlet, and B. Smit, Carbons with Regular Pore Geometry Yield Fundamental Insights into Supercapacitor Charge Storage ACS Central Sci (2019) doi: 10.1021/acscentsci.9b00800 Abstract: We conduct molecular dynamics simulations of electrical double-layer capacitors (EDLCs) using a library of ordered, porous carbon electrode materials called zeolite templated carbons (ZTCs). The well-defined pore shapes (…)
Amine Dynamics in Diamine-Appended Metal–Organic Frameworks
J. Xu, Y. M. Liu, A. S. Lipton, J. Ye, G. L. Hoatson, P. J. Milner, T. M. McDonald, R. L. Siegelman, A. C. Forse, B. Smit, J. R. Long, and J. A. Reimer, Amine Dynamics in Diamine-Appended Mg2(dobpdc) Metal–Organic Frameworks J Phys Chem Lett (2019) doi: 10.1021/acs.jpclett.9b02883 Abstract Variable-temperature 15N solid-state NMR spectroscopy is (…)