344 Computational Catalysis II

Tuesday, November 10, 2015: 12:30 PM - 3:00 PM
355B (Salt Palace Convention Center)

Description:
This session focuses on the use of computational methods such as quantum chemistry, Monte Carlo methods, molecular dynamics and microkinetic modeling in catalysis applications for the production of energy, including the chemical, electrochemical, and photochemical conversion of different feedstocks into fuels, and fuel cell catalysis.

Sponsor:
Catalysis and Reaction Engineering Division
Co-Sponsor(s):
Low Pressure (01G)
Chair:
Joseph Gomes Email: N/A
Co-Chair:
John A. Keith Email: jakeith@pitt.edu
- indicates paper has an Extended Abstract file available on CD.



12:30 PM
(344a) First Principles Light Alkane Dehydrogenation over Pt and Pt Alloys
Alec Hook, Jacob D. Massa and Fuat E. Celik


12:50 PM
(344b) Elucidating the Mechanism for the Catalytic Hydrodeoxygenation of Phenols
Alyssa Hensley, Claudia Wöckel, Yongchun Hong, Carinna Bronnbauer, Christoph Gleichweit, Karin Gotterbarm, Donghai Mei, Christian Papp, Reinhard Denecke, Yong Wang, Hans-Peter Steinrück and Jean-Sabin McEwen


1:10 PM
(344c) Comparison of Multi-Adsorbate Interaction Models for NO Catalytic Oxidation
Anshumaan Bajpai, Kurt Frey and William F. Schneider


1:30 PM
(344d) Scaling Relationships on Transition Metals in Presence of Coadsorbates
Paulami Majumdar and Jeffrey P. Greeley

File available
1:50 PM
(344e) Fundamental Understating of Aqueous-Phase Acetic Acid Ketonization over Zirconia
Qiuxia Cai, Juan A. Lopez-Ruiz, Alan R. Cooper, Karl O. Albrecht, Jian-guo Wang and Donghai Mei


2:10 PM
(344f) Rationalising the Relation Between Adlayer Structure and Observed Kinetics in CO Oxidation on Pd(111)
Michail Stamatakis and Simone Piccinin


2:30 PM
(344g) The Hydrodechlorination Mechanism of 1,2-Dichloroethane over Platinum Catalysts
Lang Xu, Eric Stangland and Manos Mavrikakis
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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