2014 AIChE Annual Meeting

Session: Computational Catalysis III: Reaction Environment and Coverage Effects

Computational Catalysis III: Reaction Environment and Coverage Effects

Chair

Phillip Christopher, University of California, Riverside

Co-Chair

Michail Stamatakis, University College London

Presentations

08:30 AM

(245a) Estimating Bulk Composition Dependent H2 Dissociative Adsorption Energies on CuxPd1-X Alloy (111) Surfaces
Jacob R. Boes, John R. Kitchin

08:50 AM

(245b) Computational Study of Dehydrogenation of Light Alkanes over Pt and Pt/Sn Alloys
Fuat E. Celik, Alec Hook, Jacob D. Massa

09:10 AM

(245c) Understanding Nobel Metal Sulfation Using First Principles Computations
Ramamurthy Ramprasad, Hom Sharma, Vinit Sharma

09:30 AM

(245d) Massive Restructuring of Cobalt Catalysts Under Fischer Tropsch Conditions: Driving Force and Mechanistic Consequences
Arghya Banerjee, Mark Saeys

09:50 AM

(245e) A First-Principles Study on the Catalytic Roles of Co0 and Co2+ in Ethanol Steam Reforming
Wenjia Luo, Aravind Asthagiri

10:10 AM

(245f) Coverage-Dependent Site and Adsorbate Configurational Correlations on (111) Surfaces of Late Transition Metals
Zhongnan Xu, John R. Kitchin

10:30 AM

(245g) Ethanol from Syngas, an Alternative Route to Produce Alternative Fuel
Anuradha Gundamaraju