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08/27/2015

ICDC researchers featured in Catalysis special edition

Recent research from the research group of Professor

A paper by six Inorganometallic Catalyst Design Center (ICDC) researchers has been selected for inclusion in the American Chemical Society Catalysis virtual special issue Theory and Computation in Catalysis.

The paper, "Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals," features the work of graduate students Junwei Lucas Bao, Haoyu Yu and Kaining Duanmu, post-doctoral associate Max Makeev, Ph.D., and former research associate Xuefei Xu, Ph.D., who is now on a faculty of Tsinghau University. All work under the tutelage of Regents Professor Donald Truhlar.

The paper reports the benchmarking and validation of state-of-the-art electronic structure methods for studying catalytic mechanisms. This work provides guidance and challenges for future theoretical investigations of transition metal catalysis. The researchers found three Minnesota-developed density functionals (SOGGA11-X, MN12-SX, and PWB6K) give a mean unsigned error for barriers in the catalytic water splitting reaction mechanism on Fe(0)that is smaller than 1.8 kcal/mol.

"Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals," J. L. Bao, H. S. Yu, K. Duanmu, M. Makeev, X. Xu, and D. G. Truhlar, ACS Catalysis 5, 2070-2080 (2015). dx.doi.org/10.1021/cs501675t can be found at http://pubs.acs.org/page/accacs/vi/theory-computation.html.

This work was supported in part by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences under award DE-SC0012702 (Inorganometallic Catalyst Design Center).