2014 AIChE Annual Meeting

Session: Computational Catalysis III: Reaction Environment and Coverage Effects

Computational Catalysis III: Reaction Environment and Coverage Effects

Chair

Christopher, P., University of California, Riverside

Co-Chair

Stamatakis, M., University College London

Presentations

08:30 AM

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

08:50 AM

(245b) Computational Study of Dehydrogenation of Light Alkanes over Pt and Pt/Sn Alloys
Celik, F. E., Hook, A., Massa, J. D.

09:10 AM

(245c) Understanding Nobel Metal Sulfation Using First Principles Computations
Ramprasad, R., Sharma, H., Sharma, V.

09:30 AM

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

09:50 AM

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

10:10 AM

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

10:30 AM

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