Laura Gagliardi Seminar

Lecture Details

12:30 pm - 1:15 pm, plus Q & A
SERC Building, room 703
Title: Computationally Guided Discovery of Metal-Decorated Metal–Organic Frameworks Active for Catalysis

Speaker: Laura Gagliardi, Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota

Remote Viewers:
For individuals who will not be on Temple's campus, Dr. Gagliardi' lecture can be accessed through WebEx.  The meeting number is 317 737 790

Abstract

Metal-organic frameworks (MOFs) are attracting the attention of many scientists because of their high selectivity in gas separations, catalytic activity, and magnetic properties. We have combined theory and experiment to understand the activity of nickel, cobalt, and rhodium catalysts supported on Zr6 nodes in metal–organic frameworks (MOFs) for reactions related to natural gas manipulation. For Ni and Co [1,2] computational studies provide important insights with respect to the catalytic mechanism(s) for observed ethylene dimerization after metal-decoration of the MOF NU-1000. A library of transition metals (TMs), ranging from first row TMs to noble metals, is now being screened computationally to search for optimal catalysts, and structure-function relationships are beginning to emerge from this theory-driven approach [3].

1. V. Bernales, A. B. League, Z. Li, N. M. Schweitzer, A. W. Peters, R. K. Carlson, J. T. Hupp, C. J. Cramer, O. K. Farha, and L. Gagliardi,Computationally-Guided Discovery of Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization, J. Phys. Chem. C., 120, 23576–23583 (2016)
2. J. Ye, L. Gagliardi, C. J. Cramer,  D. G. Truhlar, Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization J. of Catalysis, 354, 278-286 (2017
3.M. C. Simons, M. A. Ortuño, V. Bernales, C. J. Cramer, A. Bhan, and L. Gagliardi, C–H Bond activation on bimetallic two-atom Co-M oxide clus-ters deposited on Zr-based MOF nodes: Effects of doping at the molecular levelSubmitted (2017)

Biography

Laura Gagliardi’s interest is focused on the development of novel quantum chemical methods for strongly correlated systems She combines first-principle methods with classical simulation techniques. The applications are focused on the computational design of novel materials and molecular systems for energy-related challenges. Special focus is devoted to modeling catalysis and spectroscopy in molecular systems; catalysis and gas separation in porous materials; photovoltaic properties of organic and inorganic semiconductors; separation of actinides.  She published more than 270 peer-reviewed papers.