Rational Catalyst Design II

Chair(s):
Peterson, A. A., Brown University
Co-chair(s):
Lei, Y., University of Alabama in Huntsville

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
(706a) Mining and Screening of Ab Initio Data for Catalyst Design
12:50 PM
(706b) High-Throughput Quantum Chemical Screening of Homogeneous Catalysts
1:10 PM
(706c) Mechanical Work in Surface Chemistry
1:30 PM
(706d) Towards Common Design Principles Between Hydrotreating Catalysts: A DFT Investigation of Furan Hydrodeoxygenation on Pure and Cobalt-Promoted MoO3(010) and RuO2(110)
1:50 PM
(706e) First Principles Prediction of Active Sites for Bimetallic Catalysts
2:10 PM
(706f) A General Optimization-Based Framework for Computational Analysis and Design of Heterogeneous Catalytic Systems
2:30 PM
(706g) Developing a Predictive, Descriptor Based Approach for CO and NO Adsorption to Fe, Co, Ni and Cu Sites in Zeolites

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Individuals

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