520 Computational Catalysis III: Biomass Chemistry

Wednesday, November 16, 2016: 12:30 PM - 3:00 PM
Franciscan D (Hilton San Francisco Union Square)
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

Chair:
Giannis Mpourmpakis
Email: gmpourmp@pitt.edu

Co-Chair:
Heather Mayes
Email: hmayes@hmayes.com


12:30 PM
(520a) Selective C-O Bond Cleavage of Diphenyl Ether over the Supported Palladium Catalyst
Donghai Mei, Meng Wang and Johannes A. Lercher

12:50 PM
(520b) Metal Core/Surface Oxide Shell Catalysts for C-O Bond Activation
Alexander V. Mironenko, Konstantinos Goulas, Raymond J. Gorte, Christopher B. Murray and Dionisios Vlachos

1:05 PM
(520c) A Periodic DFT Study of the Influence of Lewis Acid Site Speciation on Ethanol Dehydration in Zeolites
Brandon Bukowski, Jason Bates, Rajamani Gounder and Jeffrey P. Greeley

1:20 PM
(520d) Mechanistic Study of Regio-Selective Ring-Opening Reactions of Mono-Substituted Epoxides Using Lewis Acid Catalysts
Ying Yu and Linda J. Broadbelt

1:35 PM
(520e) Understanding the p-Xylene Formation Mechanism from Dimethylfuran and Ethanol
Pavlo Kostetskyy, Giannis Mpourmpakis, Michail Stamatakis, Shik Chi Edman Tsang and Ivo Teixeira

1:50 PM
(520f) Role of Enol-Keto Tautomerization in m-Cresol Selective Hydrogenation on Ni(111) and Nife(111) Surface
Xiaoyang Liu and Wei An

2:05 PM
(520g) Developing Multi-Scale Models of Bimetallic Catalysts for the Hydrodeoxygenation of Bio-Oil Compounds
Breanna Wong, Alyssa Hensley, Pierre Gaspard, Yong Wang and Jean-Sabin McEwen

2:20 PM
(520h) Combined Density Functional Theory and Molecular Dynamics Study of Aqueous Reforming of Glycerol on Pt (111) Via Competitive C-H and O-H Dehydrogenation
Tianjun Xie, Cameron Bodenschatz and Rachel Getman

2:35 PM
(520i) Molecular Dynamics Simulations of Aldol Condensation Catalyzed By Alkylamine-Functionalized Crystalline Silica Surfaces
Ki Chul Kim, Eric G. Moschetta, Christopher W. Jones and Seung Soon Jang
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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