Description:

The second ChBE seminar of the Fall Quarter will be Thursday, October 8th at 9am in LR4. Dr. Manos Mavrikakis from University of Wisconsin-Madison will present a seminar titled, “Addressing Selectivity Challenges in Heterogeneous Catalysis: Formic Acid Decomposition on Transition Metals” detailed information is given below:

Speaker: Dr. Manos Mavrikakis from University of Wisconsin-Madison
Title: Addressing Selectivity Challenges in Heterogeneous Catalysis: Formic Acid Decomposition on Transition Metals

Abstract
Besides activity, often times, selectivity is a major challenge in heterogeneous catalysis. By choosing the example of formic acid (HCOOH) decomposition on transition metals and alloys, we demonstrate how a deep mechanistic understanding of selective versus unselective routes can help with designing more selective catalysts. HCOOH is a simple molecule that is an abundant product of biomass processing and can serve as an internal source of hydrogen for oxygen removal and upgrading of biomass to chemicals and fuels. In addition, HCOOH can be used as a fuel for low temperature direct fuel cells. We start by presenting a systematic study of the HCOOH decomposition reaction mechanism starting from first-principles and including reactivity experiments and microkinetic modeling. In particular, periodic self-consistent Density Functional Theory (DFT) calculations are performed to determine the stability of reactive intermediates and activation energy barriers of elementary steps. Mean-field microkinetic models are developed and calculated reaction rates, orders, etc are then compared with experimentally measured ones. These comparisons provide useful insights on the nature of the active site, most-abundant surface intermediates as a function of reaction conditions and feed composition. Trends across metals on the fundamental atomic-scale level up to selectivity trends will be discussed. Finally, we identify from first-principles alloy surfaces, which may possess better catalytic properties for selective dehydrogenation of HCOOH than monometallic surfaces, thereby guiding synthesis towards promising novel catalytic materials.

Biography
Manos Mavrikakis is Chair and Professor of Chemical and Biological Engineering at the University of Wisconsin-Madison. Marikakis received his B.S. at the National Technical University of Athens. He then received two MS degrees (Applied Mathematics and Chemical Engineering & Scientific Computing) and his PhD degree in Chemical Engineering & Scientific Computing at the University of Michigan. The major focus of his current research efforts is on the fundamental reactivity studies for a wide range of important applications, including: fuel cells catalytic electrodes, bimetallic catalysis, selective partial oxidation of hydrocarbons, and the development of novel low temperature and environmentally benign catalytic processes.

Date & Time: Thursday, October 8th 9:00 am – 10:00 am
Location: Tech LR4 (refreshments will be available at 8:45am)