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. (…)
Article on CO2 capture in Nature
This has been a big effort of many people in LSMO. So proud of the work: 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. (…)
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 (…)
Thesis Samantha Anderson
Synthesis, Characterization, and Applications of Visible Light Active Metal-Organic Frameworks Abstract: Understanding how crystalline materials are assembled is important for the rational design of metal-organic frameworks (MOFs). Controlling their formation can allow researchers to streamline the synthesis of new materials as well as control their properties for targeted applications. In the first chapter of this thesis (…)
Building a Consistent and Reproducible Database for COFs
D. Ongari, A. V. Yakutovich, L. Talirz, and B. Smit, Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks ACS Cent Sci (2019) doi: 10.1021/acscentsci.9b00619 Abstract: We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal’s postcombustion flue (…)
Simulating Enhanced Methane Deliverable Capacity in Intrinsically Flexible MOFs
M. Witman, B. Wright, and B. Smit, Simulating Enhanced Methane Deliverable Capacity of Guest Responsive Pores in Intrinsically Flexible MOFs J Phys Chem Lett, 5929 (2019) doi: 10.1021/acs.jpclett.9b02449 Abstract A novel computational procedure, based on the principles of flat-histogram Monte Carlo, is developed for the facile prediction of the adsorption thermodynamics of intrinsically flexible adsorbents. (…)