Rational Catalyst Design II

Chair(s):
Su, C., University of Notre Dame
Co-chair(s):
Peterson, A. A., Brown University

Rational catalyst design has the potential to speed up the discovery of new materials with tailored properties and eventually eliminate trial-and-error testing. The identification of relevant descriptors, screening methods, and the development of structure-property relationships are just a few examples that illustrate these efforts. This session welcomes contributions that describe experimental or theoretical methods that aim to enable the rational design catalytic materials with improved activity, selectivity, stability, or poison resistance.

Papers:
12:30 PM
(700a) Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes
12:50 PM
(700b) Kinetic Analysis of 4-Nitrophenol Hydrogenatioin Catalyzed By Bio-Inspired Shaped Platinum Nanoparticles
1:10 PM
(700c) Effects of d-Band Shape on the Surface Reactivity of Transition-Metal Alloys
1:30 PM
(700d) Screening for Active Sites on Supported Metal-Oxide Catalysts Via Hybrid- Monte Carlo/Molecular Dynamics Simulations with the Reaxff Potential
1:50 PM
(700e) Tuning Acid-Base Properties of Znxzryoz for Ethanol-to-Isobutene Conversion
2:10 PM
(700f) A Generalized Thermodynamic Activity and Reactivity Relation of Metal and Oxide Clusters and Their Periodic Reactivity Trend for Methanol Oxidative Dehydrogenation
2:30 PM
(700g) Understanding Zeolites with the Tools of Surface Science: Using Scanning Tunneling Microscopy, X-Ray Photoelectron Spectroscopy and Infrared Reflection Absorption Spectroscopy to Study a Two-Dimensional Zeolite
Topics: 
Catalysis

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Individuals

AIChE Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
Non-Members $225.00