Inorganometallic Catalyst Design Center

  • 207 Pleasant Street SE, Smith Hall

    55455 Minneapolis

    United States

Research Output

  • 122 Article
  • 3 Review article
  • 1 Conference contribution
2019
12 Scopus citations
2018

Application and Limitations of Nanocasting in Metal-Organic Frameworks

Malonzo, C. D., Wang, Z., Duan, J., Zhao, W., Webber, T. E., Li, Z., Kim, I. S., Kumar, A., Bhan, A., Platero-Prats, A. E., Chapman, K. W., Farha, O. K., Hupp, J. T., Martinson, A. B. F., Penn, L. & Stein, A., Mar 5 2018, In : Inorganic chemistry. 57, 5, p. 2782-2790 9 p.

Research output: Contribution to journalArticle

3 Scopus citations

Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization

Liu, J., Ye, J., Li, Z., Otake, K. I., Liao, Y., Peters, A. W., Noh, H., Truhlar, D. G., Gagliardi, L., Cramer, C. J., Farha, O. K. & Hupp, J. T., Sep 12 2018, In : Journal of the American Chemical Society. 140, 36, p. 11174-11178 5 p.

Research output: Contribution to journalArticle

33 Scopus citations

Catalytic chemoselective functionalization of methane in a metal−organic framework

Zhang, X., Huang, Z., Ferrandon, M., Yang, D., Robison, L., Li, P., Wang, T. C., Delferro, M. & Farha, O. K., 2018, In : Nature Catalysis. 1, 5, p. 356-362 7 p.

Research output: Contribution to journalArticle

50 Scopus citations

Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene

Pellizzeri, S., Barona, M., Bernales, V., Miró, P., Liao, P., Gagliardi, L., Snurr, R. Q. & Getman, R. B., Aug 15 2018, In : Catalysis Today. 312, p. 149-157 9 p.

Research output: Contribution to journalArticle

Open Access
3 Scopus citations

C-H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level

Simons, M. C., Ortuño, M. A., Bernales, V., Gaggioli, C. A., Cramer, C. J., Bhan, A. & Gagliardi, L., Apr 6 2018, In : ACS Catalysis. 8, 4, p. 2864-2869 6 p.

Research output: Contribution to journalArticle

11 Scopus citations
4 Scopus citations

Comprehensive Phase Diagrams of MoS 2 Edge Sites Using Dispersion-Corrected DFT Free Energy Calculations

Rosen, A. S., Notestein, J. M. & Snurr, R. Q., 2018, In : Journal of Physical Chemistry C. 122, 27, p. 15318-15329 12 p.

Research output: Contribution to journalArticle

10 Scopus citations

Computational design of functionalized metal-organic framework nodes for catalysis

Bernales, V., Ortuño, M. A., Truhlar, D. G., Cramer, C. & Gagliardi, L., Jan 24 2018, In : ACS Central Science. 4, 1, p. 5-19 15 p.

Research output: Contribution to journalArticle

Open Access
42 Scopus citations
Open Access
12 Scopus citations

Energetics of van der Waals Adsorption on the Metal-Organic Framework NU-1000 with Zr6-oxo, Hydroxo, and Aqua Nodes

Zhang, W., Ma, Y., Santos-López, I. A., Lownsbury, J. M., Yu, H., Liu, W-G., Truhlar, D. G., Campbell, C. T. & Vilches, O. E., Jan 10 2018, In : Journal of the American Chemical Society. 140, 1, p. 328-338 11 p.

Research output: Contribution to journalArticle

8 Scopus citations

Extending the Compositional Range of Nanocasting in the Oxozirconium Cluster-Based Metal-Organic Framework NU-1000 - A Comparative Structural Analysis

Zhao, W., Wang, Z., Malonzo, C. D., Webber, T. E., Platero-Prats, A. E., Sotomayor, F., Vermeulen, N. A., Wang, T. C., Hupp, J. T., Farha, O. K., Penn, L., Chapman, K. W., Thommes, M. & Stein, A., Feb 27 2018, In : Chemistry of Materials. 30, 4, p. 1301-1315 15 p.

Research output: Contribution to journalArticle

1 Scopus citations

Ferromagnetism and Half-Metallicity in a High-Band-Gap Hexagonal Boron Nitride System

Choudhuri, I. & Pathak, B., Jan 5 2018, In : ChemPhysChem. 19, 1, p. 153-161 9 p.

Research output: Contribution to journalArticle

7 Scopus citations

From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal-Organic Frameworks

Islamoglu, T., Ray, D., Li, P., Majewski, M. B., Akpinar, I., Zhang, X., Cramer, C., Gagliardi, L. & Farha, O. K., Nov 5 2018, In : Inorganic chemistry. 57, 21, p. 13246-13251 6 p.

Research output: Contribution to journalArticle

24 Scopus citations

High Curie temperature and half-metallicity in an atomically thin main group-based boron phosphide system: long range ferromagnetism

Bhattacharyya, G., Choudhuri, I. & Pathak, B., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 35, p. 22877-22889 13 p.

Research output: Contribution to journalArticle

9 Scopus citations

Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal-Organic Framework

Ye, J., Cramer, C. & Truhlar, D. G., Nov 29 2018, In : Journal of Physical Chemistry C. 122, 47, p. 26987-26997 11 p.

Research output: Contribution to journalArticle

1 Scopus citations
Open Access
2 Scopus citations

Quantum Monte Carlo Calculations of Catalytic Energy Barriers in a Metallorganic Framework with Transition-Metal-Functionalized Nodes

Benali, A., Luo, Y., Shin, H., Pahls, D. & Heinonen, O., 2018, In : Journal of Physical Chemistry C. 122, 29, p. 16683-16691 9 p.

Research output: Contribution to journalArticle

1 Scopus citations

Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation

Ye, J., Cammarota, R. C., XIE, JING., Vollmer, M. V., Truhlar, D. G., Cramer, C., Lu, C. C. & Gagliardi, L., Jun 1 2018, In : ACS Catalysis. 8, 6, p. 4955-4968 14 p.

Research output: Contribution to journalArticle

13 Scopus citations

Sinter-Resistant Platinum Catalyst Supported by Metal–Organic Framework

Kim, I. S., Li, Z., Zheng, J., Platero-Prats, A. E., Mavrandonakis, A., Pellizzeri, S., Ferrandon, M., Vjunov, A., Gallington, L. C., Webber, T. E., Vermeulen, N. A., Penn, R. L., Getman, R. B., Cramer, C. J., Chapman, K. W., Camaioni, D. M., Fulton, J. L., Lercher, J. A., Farha, O. K., Hupp, J. T. & 1 others, Martinson, A. B. F., Jan 22 2018, In : Angewandte Chemie - International Edition. 57, 4, p. 909-913 5 p.

Research output: Contribution to journalArticle

40 Scopus citations

Stabilizing a Vanadium Oxide Catalyst by Supporting on a Metal-Organic Framework

Cui, Y., Rimoldi, M., Platero-Prats, A. E., Chapman, K. W., Hupp, J. T. & Farha, O. K., 2018, In : ChemCatChem. 10, 8, p. 1772-1777 6 p.

Research output: Contribution to journalArticle

11 Scopus citations

Structure and Dynamics of Zr6O8 Metal-Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction

Yang, D., Ortuño, M. A., Bernales, V., Cramer, C. J., Gagliardi, L. & Gates, B. C., Mar 14 2018, In : Journal of the American Chemical Society. 140, 10, p. 3751-3759 9 p.

Research output: Contribution to journalArticle

51 Scopus citations

Theoretical insights into direct methane to methanol conversion over supported dicopper oxo nanoclusters

Doan, H. A., Li, Z., Farha, O. K., Hupp, J. T. & Snurr, R. Q., 2018, In : Catalysis Today. 312, p. 2-9 8 p.

Research output: Contribution to journalArticle

8 Scopus citations

Transition states of spin-forbidden reactions

Yang, B., Gagliardi, L. & Truhlar, D. G., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 6, p. 4129-4136 8 p.

Research output: Contribution to journalArticle

11 Scopus citations

Well-Defined Rhodium-Gallium Catalytic Sites in a Metal-Organic Framework: Promoter-Controlled Selectivity in Alkyne Semihydrogenation to E-Alkenes

Desai, S. P., Ye, J., Zheng, J., Ferrandon, M. S., Webber, T. E., Platero-Prats, A. E., Duan, J., Garcia-Holley, P., Camaioni, D. M., Chapman, K. W., Delferro, M., Farha, O. K., Fulton, J. L., Gagliardi, L., Lercher, J. A., Penn, L., Stein, A. & Lu, C. C., Nov 14 2018, In : Journal of the American Chemical Society. 140, 45, p. 15309-15318 10 p.

Research output: Contribution to journalArticle

14 Scopus citations
2017

A Bimetallic Nickel-Gallium Complex Catalyzes CO2 Hydrogenation via the Intermediacy of an Anionic d10 Nickel Hydride

Cammarota, R. C., Vollmer, M. V., Xie, J., Ye, J., Linehan, J. C., Burgess, S. A., Appel, A. M., Gagliardi, L. & Lu, C. C., Oct 11 2017, In : Journal of the American Chemical Society. 139, 40, p. 14244-14250 7 p.

Research output: Contribution to journalArticle

44 Scopus citations

Addressing the characterisation challenge to understand catalysis in MOFs: the case of nanoscale Cu supported in NU-1000

Platero-Prats, A. E., Li, Z., Gallington, L. C., Peters, AW., Hupp, J. T., Farha, O. K. & Chapman, K. W., 2017, In : Faraday Discussions. 201, p. 337-350 14 p.

Research output: Contribution to journalArticle

24 Scopus citations

Assembly of dicobalt and cobalt-aluminum oxide clusters on metal-organic framework and nanocast silica supports

Desai, S. P., Malonzo, C. D., Webber, T., Duan, J., Thompson, A. B., Tereniak, S. J., DeStefano, M. R., Buru, C. T., Li, Z., Penn, R. L., Farha, O. K., Hupp, J. T., Stein, A. & Lu, C. C., Jan 1 2017, In : Faraday Discussions. 201, p. 287-302 16 p.

Research output: Contribution to journalReview article

12 Scopus citations

Atomic Layer Deposition in a Metal-Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid

Rimoldi, M., Bernales, V., Borycz, J., Vjunov, A., Gallington, L. C., Platero-Prats, A. E., Kim, I. S., Fulton, J. L., Martinson, A. B. F., Lercher, J. A., Chapman, K. W., Cramer, C. J., Gagliardi, L., Hupp, J. T. & Farha, O. K., Feb 14 2017, In : Chemistry of Materials. 29, 3, p. 1058-1068 11 p.

Research output: Contribution to journalArticle

22 Scopus citations

Atomic layer deposition of Cu(i) oxide films using Cu(II) bis(dimethylamino-2-propoxide) and water

Avila, J. R., Peters, A. W., Li, Z., Ortuño, M. A., Martinson, A. B. F., Cramer, C. J., Hupp, J. T. & Farha, O. K., Jan 1 2017, In : Dalton Transactions. 46, 18, p. 5790-5795 6 p.

Research output: Contribution to journalArticle

9 Scopus citations

Atomic Layer Deposition of Rhenium–Aluminum Oxide Thin Films and ReO x Incorporation in a Metal–Organic Framework

Rimoldi, M., Hupp, J. T. & Farha, O. K., 2017, In : ACS applied materials & interfaces. 9, 40, p. 35067-35074 8 p.

Research output: Contribution to journalArticle

10 Scopus citations

Band gap opening in stanene induced by patterned B-N doping

Garg, P., Choudhuri, I., Mahata, A. & Pathak, B., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 5, p. 3660-3669 10 p.

Research output: Contribution to journalArticle

22 Scopus citations

Best Practices for the Synthesis, Activation, and Characterization of Metal–Organic Frameworks

Howarth, A. J., Peters, A. W., Vermeulen, N. A., Wang, T. C., Hupp, J. T. & Farha, O. K., 2017, In : Chemistry of Materials. 29, 1, p. 26-39 14 p.

Research output: Contribution to journalArticle

183 Scopus citations

Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires

Platero-Prats, A. E., League, A. B., Bernales, V., Ye, J., Gallington, L. C., Vjunov, A., Schweitzer, N. M., Li, Z., Zheng, J., Mehdi, B. L., Stevens, A. J., Dohnalkova, A., Balasubramanian, M., Farha, O. K., Hupp, J. T., Browning, N. D., Fulton, J. L., Camaioni, D. M., Lercher, J. A., Truhlar, D. G. & 3 others, Gagliardi, L., Cramer, C. J. & Chapman, K. W., Aug 2 2017, In : Journal of the American Chemical Society. 139, 30, p. 10410-10418 9 p.

Research output: Contribution to journalArticle

33 Scopus citations

Catalytically Active Silicon Oxide Nanoclusters Stabilized in a Metal-Organic Framework

Rimoldi, M., Gallington, L. C., Chapman, K. W., MacRenaris, K., Hupp, J. T. & Farha, O. K., 2017, In : Chemistry - A European Journal. 23, 35, p. 8532-8536 5 p.

Research output: Contribution to journalArticle

7 Scopus citations

Catalytic Zirconium/Hafnium-Based Metal–Organic Frameworks

Rimoldi, M., Howarth, A. J., DeStefano, M. R., Lin, L., Goswami, S., Li, P., Hupp, J. T. & Farha, O. K., 2017, In : ACS Catalysis. 7, 2, p. 997-1014 18 p.

Research output: Contribution to journalArticle

151 Scopus citations

Computational Linker Design for Highly Crystalline Metal-Organic Framework NU-1000

Liu, W. G. & Truhlar, D. G., Oct 10 2017, In : Chemistry of Materials. 29, 19, p. 8073-8081 9 p.

Research output: Contribution to journalArticle

19 Scopus citations

Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation

Pahls, D. R., Ortuño, M. A., Winegar, P. H., Cramer, C. J. & Gagliardi, L., Aug 7 2017, In : Inorganic chemistry. 56, 15, p. 8739-8743 5 p.

Research output: Contribution to journalArticle

21 Scopus citations

Effect on catecholase activity and interaction with biomolecules of metal complexes containing differently tuned 5-substituted ancillary tetrazolato ligands

Saha, M., Malviya, N., Das, M., Choudhuri, I., Mobin, S. M., Pathak, B. & Mukhopadhyay, S., Jan 1 2017, In : Polyhedron. 121, p. 155-171 17 p.

Research output: Contribution to journalArticle

5 Scopus citations

Electronic Structure of the [Cu3(μ-O)3]2+ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation

Vogiatzis, K. D., Li, G., Hensen, E. J. M., Gagliardi, L. & Pidko, E. A., Oct 12 2017, In : Journal of Physical Chemistry C. 121, 40, p. 22295-22302 8 p.

Research output: Contribution to journalArticle

Open Access
33 Scopus citations

Fine-Tuning the Activity of Metal–Organic Framework-Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane

Li, Z., Peters, A. W., Platero-Prats, A. E., Liu, J., Kung, C-W., Noh, H., DeStefano, M. R., Schweitzer, N. M., Chapman, K. W., Hupp, J. T. & Farha, O. K., 2017, In : Journal of the American Chemical Society. 139, 42, p. 15251-15258 8 p.

Research output: Contribution to journalArticle

52 Scopus citations

How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne6+, and Ne8+?

Wang, Y., Wang, X., Truhlar, D. G. & He, X., Dec 12 2017, In : Journal of Chemical Theory and Computation. 13, 12, p. 6068-6077 10 p.

Research output: Contribution to journalArticle

12 Scopus citations

Insights into Supramolecular Sites Responsible for Complete Separation of Biomass-Derived Phenolics and Glucose in Metal–Organic Framework NU-1000

Yabushita, M., Li, P., Durkin, K. A., Kobayashi, H., Fukuoka, A., Farha, O. K. & Katz, A., 2017, In : Langmuir. 33, 17, p. 4129-4137 9 p.

Research output: Contribution to journalArticle

9 Scopus citations

Leveraging molecular metal–support interactions for H2 and N2 activation

Cammarota, R. C., Clouston, L. J. & Lu, C. C., Mar 1 2017, In : Coordination Chemistry Reviews. 334, p. 100-111 12 p.

Research output: Contribution to journalReview article

Open Access
48 Scopus citations

Metal-Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature

Li, Z., Peters, A. W., Bernales, V., Ortuño, M. A., Schweitzer, N. M., Destefano, M. R., Gallington, L. C., Platero-Prats, A. E., Chapman, K. W., Cramer, C. J., Gagliardi, L., Hupp, J. T. & Farha, O. K., Jan 25 2017, In : ACS Central Science. 3, 1, p. 31-38 8 p.

Research output: Contribution to journalArticle

Open Access
112 Scopus citations

Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal-Organic Framework

Ikuno, T., Zheng, J., Vjunov, A., Sanchez-Sanchez, M., Ortuño, M. A., Pahls, D. R., Fulton, J. L., Camaioni, D. M., Li, Z., Ray, D., Mehdi, B. L., Browning, N. D., Farha, O. K., Hupp, J. T., Cramer, C. J., Gagliardi, L. & Lercher, J. A., Aug 2 2017, In : Journal of the American Chemical Society. 139, 30, p. 10294-10301 8 p.

Research output: Contribution to journalArticle

101 Scopus citations

Molecular rhodium complexes supported on the metal-oxide-like nodes of metal organic frameworks and on zeolite HY: Catalysts for ethylene hydrogenation and dimerization

Bernales, V., Yang, D., Yu, J., Gümüşlu, G., Cramer, C., Gates, B. C. & Gagliardi, L., Jan 1 2017, In : ACS Applied Materials and Interfaces. 9, 39, p. 33511-33520 10 p.

Research output: Contribution to journalArticle

27 Scopus citations

Optimizing Open Iron Sites in Metal–Organic Frameworks for Ethane Oxidation: A First-Principles Study

Liao, P., Getman, R. B. & Snurr, R. Q., 2017, In : ACS applied materials & interfaces. 9, 39, p. 33484-33492 9 p.

Research output: Contribution to journalArticle

Open Access
18 Scopus citations

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

Ongari, D., Tiana, D., Stoneburner, S. J., Gagliardi, L. & Smit, B., Jul 20 2017, In : Journal of Physical Chemistry C. 121, 28, p. 15135-15144 10 p.

Research output: Contribution to journalArticle

Open Access
9 Scopus citations

Postsynthetic Tuning of Metal–Organic Frameworks for Targeted Applications

Islamoglu, T., Goswami, S., Li, Z., Howarth, A. J., Farha, O. K. & Hupp, J. T., 2017, In : Accounts of Chemical Research. 50, 4, p. 805-813 9 p.

Research output: Contribution to journalArticle

268 Scopus citations