IMI Interdisciplinary Mathematics InstituteCollege of Arts and Sciences

Understanding and Designing Heterogeneous Catalysts from First Principles

  • Oct. 23, 2012
  • 2:30 p.m.
  • LeConte 312

Abstract

For heterogeneously catalyzed reactions with more than one key surface intermediate, it is likely that multiphase catalysts have a significant advantage over conventional monophase catalysts since each phase can potentially be adjusted independently to activate a key reaction step. At the same time, our understanding of bifunctional multiphase systems is relatively poor. It is the objective of the first part of this seminar to illustrate recent progress in understanding heterogeneous catalysis at the three-phase boundary of a gas-phase, a reducible oxide surface, and a noble metal cluster. In particular, we intend to illustrate the specific role of the three-phase boundary in determining the activity and selectivity of TiO2 supported Pt catalysts for the water-gas shift (CO + H2O à CO2 + H2) reaction.

One of the principle goals of modern catalysis research is to understand reaction mechanisms on solid surfaces to a degree that practical activity and selectivity descriptors can be identified that permit the rational design of new stable catalysts with unprecedented activity and selectivity. High selectivity towards a single reaction product is driven both by economics and the goals of green catalysis, where atom- and energy-efficient processes are required to conserve the world’s limited resources. In the second part of this seminar we present a computational case study for the determination of activity and selectivity descriptors for the hydrodeoxygenation of organic acids to alkanes and olefins on transition metal surfaces relevant for the conversion of triglycerides to green diesel and hydrotreating (upgrading) of bio-oils obtained from pyrolysis of lignocellulosic biomass.

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