327 Computational Catalysis II: Metal and Alloy Catalysis


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:
Matthew M. Montemore
Harvard University
UCB 596
Cambridge, MA
80309
Email: mmmontemore@seas.harvard.edu

Co-Chair:
Heather J. Kulik
Assistant Professor
Massachusetts Institute of Technology
Chemical Engineering
Cambridge, MA
02139
Email: hjkulik@mit.edu


Papers:
327a
Pd As an Oxidation State Modifier and Cocatalyst for the Re-Catalyzed Heterogeneous Deoxydehydration
Andreas Heyden, University of South Carolina; Yongjie Xi, University of South Carolina
327b
First-Principles Modeling of Single-Atom Catalysis: CO Oxidation over Atomically Dispersed Pt on CeO2
Yifan Wang, University of Delaware; Ya-qiong Su, Eindhoven University of Technology; Jin-Xun Liu, Eindhoven University of Technology; Ivo Filot, Eindhoven University of Technology; Konstantinos Alexopoulos, University of Delaware; Dionisios G. Vlachos, University of Delaware; Emiel J.M. Hensen, Eindhoven University of Technology
327c
DFT and Microkinetic Comparison of Pt, Pd and Rh(111) for Catalytic Ammonia Oxidation
Hanyu Ma, University of Notre Dame; William F. Schneider, University of Notre Dame
327d
Face-Centered Tetragonal Pt Alloys of Fe & Co As Potential Catalysts for ORR
Shubham Sharma, Brown University; Andrew A. Peterson, Brown University
327e
Electronic Effects on Open Framework Material-Encapsulated Metal Nanoparticles (NP@OFM) and Implications on Catalysis
Benjamin Schweitzer, Colorado School of Mines; Chloe Archuleta, Colorado School of Mines; Diego Gomez Gualdron, Colorado School of Mines
327f
CO2 Reduction on Ligand-Protected Au Nanoclusters
Giannis Mpourmpakis, University of Pittsburgh; Natalie Austin, University of Pittsburgh
327g
Mechanistic Insights into Non-Oxidative Ethane Dehydrogenation on Pt-Based Catalysts Via First-Principles Microkinetic analysis
Talin Avanesian, University of Delaware; Dionisios G. Vlachos, University of Delaware
327h
Predictive Model for Catalyst Effect of Photo-Induced and Copper-Catalyzed Atom Transfer Radical Polymerization (ATRP) Reaction
Cheng Fang, University of Pittsburgh
Abstract Submissions Closed
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