Organization profile

The Inorganometallic Catalyst Design Center (ICDC) is an Energy Frontier Research Center funded by the United States Department of Energy. The ICDC is devoted to computationally-guided discovery of a new class of energy-science-relevant catalytic materials and the underlying structure-function relationships that will guide further catalyst discovery. The catalysts determined in the ICDC are intended to be used for natural gas conversion from alkanes to alcohols.

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Metals Chemical Compounds

Density functional theory Chemical Compounds

Catalysts Chemical Compounds

Atomic layer deposition Chemical Compounds

Transition metals Chemical Compounds

metals Physics & Astronomy

Cobalt Chemical Compounds

Oxides Chemical Compounds

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Profiles

Aditya Bhan

Person: Faculty, Honorary

Melanie F Burns

Chemistry (Twin Cities) - Consultant/Analyst
Inorganometallic Catalyst Design Center - Managing Director

Person: Honorary, Academic Administrative

Indrani Choudhuri

Chemistry (Twin Cities) - Post-Doctoral Associate
Inorganometallic Catalyst Design Center
Nanoporous Materials Genome Center

Person: Professional-in-Training, Honorary

Projects 2014 2018

1 Finished

Energy Frontier Research Center For Inorganometallic Catalyst Design (DE-SC0012702)

Gagliardi, L., Cramer, C., Lu, C. C., Penn, L., Stein, A. & Truhlar, D. G.

United States Department of Energy

8/1/14 → 7/31/18

Project: Research project

Catalysts

Research Output 2014 2019

106 Article
3 Review article
1 Conference contribution

Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal Organic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol

Vitillo, J. G., Bhan, A., Cramer, C. J., Lu, C. C. & Gagliardi, L., 2019, In : ACS Catalysis.

Research output: Contribution to journal › Article

3 Citations (Scopus)

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 journal › Article

Metals

Silicon Dioxide

metals

silicon dioxide

catalysis

17 Citations (Scopus)

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 journal › Article

Dimerization

Atomic layer deposition

Catalyst selectivity

Catalyst supports

Catalytic Domain