269 Computational Catalysis I: Fundamentals


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)


Chair:
Michail Stamatakis
Senior Lecturer
University College London
Chemical Engineering
150 Academy Street
London
19716
Email: m.stamatakis@ucl.ac.uk

Co-Chair:
Srinivas Rangarajan
Lehigh University
Department of Chemical and Biomolecular Engineering
Bethlehem, PA
Email: srr516@lehigh.edu


Papers:
269a
Modelling of the Dynamic Behavior of Catalyst Materials in Reacting Conditions: An Application to the Catalytic Partial Oxidation of Methane on Rhodium
Raffaele Cheula, Politecnico di Milano; Aloysius Soon, Yonsei University; Matteo Maestri, Politecnico di Milano
269b
Effects of Dopant Loading and CO Adsorption on the Structural Stability of Highly Dilute Alloys
Konstantinos Papanikolaou, University College London; Matthew Darby, University College London; Michail Stamatakis, University College London
269c
Unravelling Hydrogenation Barriers for CO2 Reduction on Nitrogen Doped Zigzag Edges of Graphene
Yasemin Basdogan, University of Pittsburgh; John A. Keith, University of Pittsburgh
269d
Overcoming Ammonia Synthesis Scaling Relations with Plasma-Enabled Catalysis
Prateek Mehta, University of Notre Dame; Patrick Barboun, University of Notre Dame; Francisco Herrera, University of Notre Dame; David Go, University of Notre Dame; Jason C. Hicks, University of Notre Dame; William F. Schneider, University of Notre Dame
269e
How Do DFT+U and Hybrids Alter Widely Applied Linear Scaling Relations in Heterogeneous Catalysis?
Qing Zhao, Massachusetts Institute of Technology; Heather J. Kulik, Massachusetts Institute of Technology
269f
Grand Canonical DFT Investigation of CO2 Electroreduction on Noble and Transition Metal Surfaces
Dominic Alfonso, National Energy Technology Laboratory; De Nyago Tafen, National Energy Technology Laboratory ; Douglas R. Kauffman, National Energy Technology Laboratory
269g
Determination of H2O-Solvated Cationic Fe(III) Coordination Geometry in Fe-SSZ-13 Using Wavefunction Coupled-Cluster Parameterized Hybrid Density Functional Theory
Sichi LI, University of Notre Dame; William F. Schneider, University of Notre Dame
269h
Coverage Dependent Adsorption of Phenol on Pt (111): Estimating the Lateral Interactions Exhibited By Bio-Oil Model Compounds Under Hydrodeoxygenation Reaction Conditions
Neeru Chaudhary, Washington State University; Alyssa Hensley, Washington State University; Yong Wang, Pacific Northwest National Laboratory; Jean-Sabin McEwen, Washington State University
Abstract Submissions Closed
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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