392 Computational Catalysis III

Tuesday, November 10, 2015: 3:15 PM - 5:45 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:
Michail Stamatakis Email: m.stamatakis@ucl.ac.uk
Co-Chair:
Giannis Mpourmpakis Email: gmpourmp@pitt.edu


3:15 PM
(392a) Oxygen-Assisted Methane Activation on Transition Metal Surfaces
Shengguang Wang, Byeongjin Baek and Lars C. Grabow


3:35 PM
(392b) Mechanistic Insights into CO2 Hydrogenation on Transition Metal Surfaces: A DFT- Based Microkinetic Analysis
Talin Avanesian and Phillip Christopher


3:55 PM
(392c) Computational Investigation of Bifunctional Catalysts for Bio-Oil Upgrade
Sai Konda, Stavros Caratzoulas and Dionisios G. Vlachos


4:15 PM
(392d) Investigation of Sugar Isomerization Mechanism on Homogeneous Sn-Silicate Catalysts
Tyler R. Josephson, Kramer Brand, Jay Labinger, Mark E. Davis, Dionisios G. Vlachos and Stavros Caratzoulas


4:35 PM
(392e) Generalized Dehydration Trends: Connecting Brønsted- with Lewis- Acid Catalysis
Pavlo Kostetskyy, Nicholas Zervoudis, Jyoti Prakash Maheswari and Giannis Mpourmpakis


4:55 PM
(392f) Molecular Dynamics Study of Ethanol Adsorption and Protonation in H-ZSM-5
Konstantinos Alexopoulos, Mal-Soon Lee, Marie-Françoise Reyniers, Guy B. Marin, Vassiliki-Alexandra Glezakou, Roger Rousseau and Johannes A. Lercher


5:15 PM
(392g) Relationships Between the Surface Electronic and Chemical Properties of Doped 4d and 5d Late Transition Metal Dioxides
Zhongnan Xu and John R. Kitchin
See more of this Group/Topical: Catalysis and Reaction Engineering Division
<< Previous Session | Next Session >>