[https://marketing.purdue.edu/Email/TemplateSets/ChE/Templates/Template04/Images/che-engineering-logo-400-white-text.png]<https://engineering.purdue.edu/ChE> Purdue University School of Chemical Engineering Graduate seminar series Dr. Jeffrey Greeley School of Chemical Engineering Purdue University "Life at the Interface: Using First Principles Calculations to Elucidate Structures and Mechanisms of Catalysts" Tuesday, December 1, 2015 3:00 - 4:15 p.m. FRNY G140 Reception at 2:30 p.m. in Henson Atrium Biography Prof. Jeffrey Greeley obtained his PhD from Department of Chemical Engineering at the University of Wisconsin-Madison in 2004. Following two years of postdoctoral work at the Technical University of Denmark, he moved to Argonne National Laboratory where he served for six years as a staff scientist before joining the School of Chemical Engineering at Purdue University in 2013. Professor Greeley's research group at Purdue focuses on the use of first principles Density Functional Theory calculations to understand chemical processes at surfaces and interfaces. His primary interests are in the areas of heterogeneous catalysis and electrocatalysis, and his work has led to the prediction and successful testing of improved electrocatalysts for the oxygen reduction and hydrogen evolution reactions. He has published over 100 research articles in this field. Abstract The growing sophistication of electronic structure algorithms, coupled with increases in available computer power, has, in recent years, enabled first principles calculations to grow into a powerful tool for the understanding and design of heterogeneous catalysts. Such techniques have provided molecular-level understanding of trends in the reactivity of a variety of petrochemically-relevant fuels on metal and oxide surfaces and have, in some cases, led to the identification of novel catalysts with superior properties. In this presentation, I will describe recent efforts in our group, as well as other researchers at Purdue, to extend traditional computational catalyst methods to permit both evaluation of reactivity trends for highly complex reaction networks, with potentially hundreds of elementary steps, and development of representative models of so-called three-phase boundaries that are found at the interface between catalytic metals, supporting oxides, and the surrounding environment. I will outline the development of DFT-based strategies to map the reaction networks associated with hydrogen production on metal surfaces, and I will discuss the application of these strategies to produce semi-quantitative predictions of activity and selectivity trends on these catalysts. These, and related, catalytic processes may be powerfully affected by the structural complexity of catalytic surfaces, and to address such challenges, I will present simple methods that are useful for both predicting the atomic-level structure of three-phase metal/oxide/environment boundaries and estimating catalytic parameters at these boundaries. I will close with a brief discussion of how descriptor-based searches for new catalysts might ultimately be realized for these complex systems. School of Chemical Engineering<https://engineering.purdue.edu/ChE> Purdue University West Lafayette, IN 47907 (765) 494-4050<tel:+17654944050> (c) 2015 Purdue University<http://www.purdue.edu/purdue/disclaimer.html> All rights reserved An equal access/equal opportunity university<http://www.purdue.edu/purdue/ea_eou_statement.html>