537 Computational Catalysis III: Electrocatalysis


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:
Bin Wang
Assistant Professor
University of Oklahoma
School of Chemical, Biological and Materials Engineering
Norman, OK
Email: wang_cbme@ou.edu

Co-Chair:
Ronald Michalsky
Postdoctoral Research Associate
ETH Zurich
Department of Mechanical and Process Engineering
Zurich
02912
Email: michalskyr@ethz.ch


Papers:
537b
Saddle Point Searches in Electrochemical Reactions
Per Lindgren, Brown University; Georg Kastlunger, Brown University; Muammar El Khatib, Brown University; Andrew A. Peterson, Brown University
537d
Enhanced Activity for Oxygen Reduction Reaction By Gold at Step/Edge Sites of Ni@Aupt Core-Shell Nanoparticles: A DFT Investigation
Wei An, Shanghai University of Engineering Science; Hao Wang, Shanghai University of Engineering
537f
Ammonia Synthesis Using Plasma Assisted Catalysis: Understanding Rate Enhancements By Excited Species
Prateek Mehta, University of Notre Dame; Jongsik Kim, University of Notre Dame; David Go, University of Notre Dame; Jason C. Hicks, University of Notre Dame; William F. Schneider, University of Notre Dame
Abstract Submissions Closed
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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