25 Rational Catalyst Design

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

Sponsor:
Catalysis and Reaction Engineering Division

Chair:
Eranda Nikolla
Email: erandan@wayne.edu

Co-Chair:
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
(25b) Controlling the Availability of Specific Active Sites On a Pd Catalyst Using Thiolate Self-Assembled Monolayers
Carolyn A. Schoenbaum, Simon H. Pang, Daniel K. Schwartz and J. Will Medlin

4:00 PM
(25c) Adsorbate-Induced Surface Rearrangements in Au/Ni Near-Surface Alloys: A Density Functional Theory Investigation
Fuat E. Celik and Manos Mavrikakis

4:15 PM
(25d) Design of Selective Propylene Epoxidation Catalysts: Heterogeneous Catalysts On Optically Excited Plasmonic Metal Nanostructures
Marimuthu Andiappan and Suljo Linic

4:30 PM
(25e) Supported Molecular Metal Complex and Metal Cluster Catalysts: Design, Synthesis, Characterization, and Performance
Pedro Serna and Bruce C. Gates

4:45 PM
(25f) First Principles Design of Metal-Modified Molybdenum Carbide Surfaces for Controlling the Activity and Selectivity of Ethylene Glycol Reactions
Weiting Yu, Michael Salciccioli, Mark A. Barteau, Dionisios G. Vlachos and Jingguang G. Chen

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

5:45 PM
(25j) Synthesis of Dimethyl Carbonate Via Vapor-Phase Carbonylation Catalyzed By Pd-Doped Zeolites: Interaction of Lewis Acidic Sites and Pd Species
Xinbin Ma, Yuanyuan Dong, Yujun Zhao, Jinlong Gong and Shengping Wang
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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