2017

Metal-Organic Frameworks Invert Molecular Reactivity: Lewis Acidic Phosphonium Zwitterions Catalyse The Aldol-Tishchenko Reaction

G. Bauer, D. Ongari, X. Xu, D. Tiana, B. Smit, and M. Ranocchiari, Metal-Organic Frameworks Invert Molecular Reactivity: Lewis Acidic Phosphonium Zwitterions Catalyse The Aldol-Tishchenko Reaction J Am Chem Soc 139 (50), 18166–18169 (2017) http://dx.doi.org/10.1021/jacs.7b10928

Abstract: The influence of metal-organic frameworks (MOFs) as additives is herein described for the reaction of n-alkyl aldehydes in the presence of methylvinylketone and tri-phenylphosphine. …

Uncovering the Local Magnesium Environment in the Metal–Organic Framework Mg2(dobpdc) Using 25Mg NMR Spectroscopy

J. Xu, E. S. Blaakmeer, A. S. Lipton, T. M. McDonald, Y. M. Liu, B. Smit, J. R. Long, A. P. M. Kentgens, and J. A. Reimer, Uncovering the Local Magnesium Environment in the Metal–Organic Framework Mg2(dobpdc) Using 25Mg NMR Spectroscopy J Phys Chem C  121 (36), 19938 (2017) http://dx.doi.org/10.1021/acs.jpcc.7b07809

Computational development of the nanoporous materials genome

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P. G. Boyd, Y. Lee, and B. Smit, Computational development of the nanoporous materials genome Nat. Rev. Mater. 2, 17037 (2017) http://dx.doi.org/10.1038/natrevmats.2017.37

Abstract: There is currently a push towards big data and data mining in materials research to accelerate discovery. Zeolites, metal–organic frameworks and other related crystalline porous materials are not immune to this phenomenon, as evidenced by the proliferation of porous structure databases and computational gas-adsorption screening studies over the past decade. …

Introduction: Carbon Capture and Separation

Chemical Reviews

J. G. Vitillo, B. Smit, and L. Gagliardi, Introduction: Carbon Capture and Separation Chem Rev 117 (14), 9521 (2017) http://dx.doi.org/10.1021/acs.chemrev.7b00403

Carbon capture and sequestration (CCS) is the only available technology that can reduce the emission of CO2 into the atmosphere due to burning of fossil fuels. …

The Origin of the Strong Interaction Between Polar Molecules and Copper (II) Paddle-Wheels in Metal Organic Frameworks

D. Ongari, D. Tiana, S. J. Stoneburner, L. Gagliardi, and B. Smit, The Origin of the Strong Interaction Between Polar Molecules and Copper (II) Paddle-Wheels in Metal Organic Frameworks J Phys Chem C 121(28), 15135 (2017) http://dx.doi.org/10.1021/acs.jpcc.7b02302

Abstract: The copper paddle-wheel is the building unit of many metal organic frameworks. …

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

D. Ongari, P. G. Boyd, S. Barthel, M. Witman, M. Haranczyk, and B. Smit, Accurate Characterization of the Pore Volume in Microporous Crystalline Materials Langmuir, 33,14529 (2017) http://dx.doi.org/10.1021/acs.langmuir.7b01682

Abstract: Pore volume is one of the main properties for the characterization of microporous crystals. …

Quantifying similarity of pore-geometry in nanoporous materials

Y. Lee, S. D. Barthel, P. Dłotko, S. M. Moosavi, K. Hess, and B. Smit, Quantifying similarity of pore-geometry in nanoporous materials Nat Commun 8, 15396 (2017) http://dx.doi.org/10.1038/ncomms15396

Abstract: In most applications of nanoporous materials the pore structure is as important as the chemical composition as a determinant of performance. …

Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations

V. J. Witherspoon, L. M. Yu, S. Jawahery, E. Braun, S. M. Moosavi, S. K. Schnell, B. Smit, and J. A. Reimer, Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations J Phys Chem C  121(28) 15456 (2017) http://dx.doi.org/10.1021/acs.jpcc.7b03181

Formation Pathways of Metal Organic Frameworks Proceeding Through Partial Dissolution of the Metastable Phase

S. Anderson, A. Gladysiak, P. G. Boyd, C. Ireland, P. Mieville, d. tiana, B. Vlaisavljevich, P. Schouwink, W. van Beek, K. J. Gagnon, B. Smit, and K. Stylianou, Formation Pathways of Metal Organic Frameworks Proceeding Through Partial Dissolution of the Metastable Phase Cryst Eng Comm, 19, 3407 (2017) http://dx.doi.org/10.1039/C7CE00589J

Performance of Van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal–Organic Frameworks

B. Vlaisavljevich, J. M. Huck, Z. Hulvey, K. Lee, J. A. Mason, J. B. Neaton, J. R. Long, C. M. Brown, D. Alfè, A. Michaelides, and B. Smit, Performance of Van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal–Organic Frameworks J Phys Chem A 121(21) 4139 (2017) http://dx.doi.org/10.1021/acs.jpca.7b00076

Predicting Product Distribution of Propene Dimerization in Nanoporous Materials

Y. M. Liu and B. Smit, Predicting Product Distribution of Propene Dimerization in Nanoporous Materials ACS Catal 7, 3940 (2017) http://dx.doi.org/10.1021/acscatal.7b00712

Abstract: In this work a theoretical framework is developed to explain and predict changes in the product distribution of the propene dimerization reaction, which yields a mixture of C6 olefin isomers, resulting from the use of different porous materials as catalysts. …

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

M. Witman, S. Ling, S. Jawahery, P. Boyd, M. Haranczyk, B. Slater, and B. Smit, The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials J. Am. Chem. Soc. 139 (15), 5547 (2017) http://dx.doi.org/10.1021/jacs.7b01688

Abstract: For applications of metal-organic frameworks (MOFs) such as gas storage and separation, flexibility is often seen as a parameter that can tune material performance. …

The Materials Geonome in Action: Identifying the Performance Limits of Physical Hydrogen Storage

A. W. Thornton, C. M. Simon, J. Kim, O. Kwon, K. S. Deeg, K. Konstas, S. J. Pas, M. R. Hill, D. A. Winkler, M. Haranczyk, and B. Smit, The Materials Geonome in Action: Identifying the Performance Limits of Physical Hydrogen Storage  Chem Matt 29 (7), 2844 (2017) http://dx.doi.org/10.1021/acs.chemmater.6b04933

Abstract: 

Adsorbate-induced lattice deformation in IRMOF-74 series

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S. Jawahery, C. M. Simon, E. Braun, M. Witman, D. Tiana, B. Vlaisavljevich, and B. Smit, Adsorbate-induced lattice deformation in IRMOF-74 series Nat Commun 8, 13945 (2017) http://dx.doi.org/10.1038/ncomms13945

ABSTRACT: IRMOF-74 analogues are among the most widely studied metal-organic frameworks (MOFs) for adsorption applications because of their one-dimensional channels and high metal density. …

Statistical mechanical model of gas adsorption in porous crystals with dynamic moieties

C. M. Simon, E. Braun, C. Carraro, and B. Smit, Statistical mechanical model of gas adsorption in porous crystals with dynamic moieties P Natl Acad Sci USA 114(3) E287 (2017) http://dx.doi.org/10.1073/pnas.1613874114

Abstract: Some nanoporous, crystalline materials possess dynamic constituents, for example, rotatable moieties. …

On the Force Field Prediction of Materials Properties in Metal Organic Frameworks

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P. G. Boyd, S. M. Moosavi, M. Witman, and B. Smit, On the Force Field Prediction of Materials Properties in Metal Organic Frameworks J Phys Chem Lett 8(2) 357 (2017) http://dx.doi.org/10.1021/acs.jpclett.6b02532

Abstract: In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. …

Effects of Zeolite Pore and Cage Topology on Thermodynamics of n-Alkane Adsorption at Brønsted Protons in Zeolites at High Temperature

A. Janda, B. Vlaisavljevich, B. Smit, L.-C. Lin, and A. T. Bell, Effects of Zeolite Pore and Cage Topology on Thermodynamics of n-Alkane Adsorption at Brønsted Protons in Zeolites at High Temperature J Phys Chem C, 121, 1618  (2017) http://dx.doi.org/10.1021/acs.jpcc.6b09703

Abstract: Monte Carlo simulations are used to systematically investigate the effects of structural topology on the thermodynamics of n-alkanes adsorbed at Brønsted protons in zeolites having one-dimensional channel systems. …

Rational Design of a Low-Cost, High-Performance Metal-Organic Framework for Hydrogen Storage and Carbon Capture

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M. Witman, S. Ling, A. Gładysiak, K. C. Stylianou, B. Smit, B. Slater, and M. Haranczyk, Rational Design of a Low-Cost, High-Performance Metal-Organic Framework for Hydrogen Storage and Carbon Capture J Phys Chem C 121(2) 1171 (2017) http://dx.doi.org/10.1021/acs.jpcc.6b10363

Abstract: We present the in silico design of a MOF-74 analog, hereon known as M2(DHFUMA) [M = Mg, Fe, Co, Ni, Zn], with enhanced small molecule adsorption properties over the original M2(DOBDC) series. …

Mixed-Linker UiO-66: Structure-Properties Relations Revealed by a Combination of High-Resolution Powder X-Ray Diffraction and Density Functional Theory Calculations

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M. Taddei, D. Tiana, N. Casati, J. van Bokhoven, B. Smit, and M. Ranocchiari, Mixed-Linker UiO-66: Structure-Properties Relations Revealed by a Combination of High-Resolution Powder X-Ray Diffraction and Density Functional Theory Calculations Phys Chem Chem Phys 19 1551 (2017) http://dx.doi.org/10.1039/C6CP07801J


Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials

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D. A. Gómez-Gualdrón, C. M. Simon, W. Lassman, D. Chen, R. L. Martin, M. Haranczyk, O. K. Farha, B. Smit, and R. Q. Snurr, Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials Chem. Sci. 159 18 (2017) http://dx.doi.org/10.1016/j.ces.2016.02.030


© Berend Smit 2019