Center for Functional Nanomaterials Seminar

"Computational Chemistry Research in Catalysis and Nanoscience"

Presented by Daniel Torres, Argonne National Laboratory

Wednesday, May 12, 2010, 11:00 am — Bldg. 735

The development of efficient future technologies for energy production and environmental protection is highly dependent on solving a large number of technical challenges in diverse areas. These range from identification of novel materials for gas capture or storage to optimization of heterogeneous catalytic materials. Meeting these challenges, in turn, requires a high level of knowledge of the structure and properties of materials at the atomic level. In this talk, I will review my latest work aimed at generating such knowledge, focusing in particular on the fundamental understanding of chemical and physical processes involved in atomic-scale catalysis. First, I will address the question of selectivity in heterogeneous catalysis. By means of two different examples, the partial oxidation of double bonds and the hydrogenation of triple-bonded compounds in an alkene stream, I will illustrate how atomistic modeling can contribute substantially to the understanding of applied heterogeneous catalysis. Second, I will provide a critical first step towards the study of spin-spin interactions on catalysis. Using methanation as a probe reaction, I will show by theoretical means that changes in the magnetic properties of ferromagnetic base metal catalysts can lead to clear and potentially measurable changes in their performance.

Hosted by: Mark Hybertsen

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