25 Rational Catalyst Design

Sunday, November 3, 2013: 3:30 PM
Continental 7 (Hilton)
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.

Catalysis and Reaction Engineering Division

Eranda Nikolla
Email: erandan@wayne.edu

Ettireddy P. Reddy
Email: PEttireddy@tenneco.com

3:30 PM
(25a) Computational Insight Into Design of Ethanol Synthesis Catalysts
Andrew Medford, Adam C. Lausche, Burcin Temel, Niels Schjødt, Jens K. Norskov and Felix Studt

3:45 PM

4:45 PM

5:00 PM
(25g) Rational Design of Bimetallic Catalysts for Total Oxidation Reactions
Nageswara R. Peela, Ivan C. Lee and Dionisios G. Vlachos

5:15 PM
(25h) Catalytic Consequences of Stable Open Metal Clusters Synthesized Via Oxidative Treatments
Ron C. Runnebaum, Alexander Okrut, Xiaoying Ouyang, Ceren Aydin, Sonjong Hwang, Bruce C. Gates and Alexander Katz

5:30 PM
(25i) Computational Screening of Transition Metal Nitride Catalysts for Electrochemical Ammonia Formation
Anna L. Garden, Valtýr Freyr Hlynsson, Snædís Björgvinsdóttir, Hrefna Olafsdóttir, Younes Abghoui and Egill Skúlason
See more of this Group/Topical: Catalysis and Reaction Engineering Division