656 Computational Catalysis IV: Biomass Chemistry and Chemicals Production


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 thermochemical and electrochemical conversion of different feedstocks into fuels, and fuel cell catalysis.

Sponsor:
Catalysis and Reaction Engineering Division
Co-Sponsor(s):
Computational Molecular Science and Engineering Forum (21), BioFuels (T4F)


Chair:
Heather Mayes
Assistant Professor
University of Michigan

Email: hbmayes@umich.edu

Co-Chair:
Samir H. Mushrif
Assistan Professor
Nanyang Technological University
School of Chemical and Biomedical Engineering
150 Academy Street
Singapore
19716
Email: shmushrif@ntu.edu.sg


Papers:
656a
Developing Multi-Scale Models of Bimetallic Catalysts for the Hydrodeoxygenation of Bio-Oil Compounds
Breanna Wong, Washington State University; Greg Collinge, Washington State University; Alyssa Hensley, Washington State University; Yong Wang, Pacific Northwest National Laboratory; Jean-Sabin McEwen, Washington State University
656b
Mechanistic Insights into Hydroeoxygenation of Phenol on Bimetallic Phosphide Catalyst
Varsha Jain, Mississippi State Univesity; Anna Taconi, Mississippi State University; Alicia Brown, Mississippi State University; Neeraj Rai, Mississippi State University
656d
Catalytic Conversion of Furfural to Methylfuran: Investigating Reaction Mechanisms on Ni and the Effect of Boron Doping on the Activity and Selectivity of the Catalyst
Arghya Banerjee, Nanyang Technological University; Samir H. Mushrif, Nanyang Technological University
656e
First-Principles Insights into the Mechanisms and Sites for Base Catalyzed Aldol Condensation and Esterification over Copper
Ashwin Chemburkar, University of Minnesota; Zhiyuan Tao, University of Virginia; David D. Hibbitts, University of Florida; Enrique Iglesia, University of California, Berkeley; Matthew Neurock, University of Minnesota
656f
Advancing the Selective Oxidation of Ethylene Glycol Via Combining Novel Catalyst Design and Density Functional Theory (DFT) Calculations
Honghong Shi, University of Kansas; Tuhin Suvra Khan, Indian Institute of Technology Delhi; R. V. Chaudhari, University of Kansas; M. Ali Haider, Indian Institute of Technology Delhi; Bala Subramaniam, University of Kansas
656g
Quantum Chemical Characterization of Catalytic Ester Decarbonylation: Olefins from Biomass
Büşra Dereli, University of Minnesota; Manuel Ortuño, University of Minnesota; Christopher Cramer, University of Minnesota
656h
Multi-Scale Models of Oxygen on Iron-Based Hydrodeoxygenation Catalysts: Elucidating the Effect of External Electric Fields and Surface Dopants
Jacob Bray, Washington State University; Greg Collinge, Washington State University; Yong Wang, Pacific Northwest National Laboratory; Catherine Stampfl, University of Sydney; Jean-Sabin McEwen, Washington State University
Abstract Submissions Closed
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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