216 Electrocatalysis and Photoelectrocatalysis III: Computational Methods


Description:
Experimental and modeling papers are sought on fundamental understanding and applications of electrocatalysis and photoelectrocatalysis for energy storage and renewable fuels, electrolysis, fuel cells, etc.

Sponsor:
Catalysis and Reaction Engineering Division
Co-Sponsor(s):
Alternative Energy & Enabling Technologies (T4E), Electrochemical Fundamentals (01E)


Chair:
Unmesh Menon
University of Houston

Email: umenon@central.uh.edu

Co-Chair:
Jason Goodpaster
Professor
University of Minnesota Twin Cities
Chemistry
Minneapolis, MN
Email: jgoodpas@umn.edu


Papers:
216a
Generalizing the Design Principles of Pt-Based Alloy Catalysts with Improved ORR Performance and Durability
Zhenhua Zeng, Purdue University; Jeffrey Greeley, Purdue University
216b
Computational Insights into Thermal and Photoresponse of Pd/C and Pd/N Co-Doped TiO2 using DFT
Sai Phani Kumar Vangala, Indian Institute of Technology Kharagpur; Parag Arvind Deshpande, Indian Institute of Technology Kharagpur
216c
Transition Metal-Doped C2N as Active Catalysts for the Oxygen Reduction Reaction
Anjli M. Patel, SUNCAT Center for Interfacial Science and Catalysis, Stanford University; Ambarish R. Kulkarni, Stanford University; Jens Nørskov, Stanford University and SLAC National Laboratory
216d
Electrochemical Synthesis of Hydrogen Peroxide Via Water Electrolysis: Challenges and Opportunities
Samira Siahrostami, Stanford University; Jens Nørskov, Stanford University and SUNCAT
216e
Modeling Electrochemical Reactions:  DFT-Based Models Including Explicit Solvation, Electrolyte, and Electrochemical Potential
Jason Goodpaster, University of Minnesota Twin Cities
216f
Efficiently Determining Solvent Effects at Metal-Water Interfaces
Satish Iyemperumal, Worcester Polytechnic Institute; N. Aaron Deskins, Worcester Polytechnic Institute
Break
216h
Machine-Learning Model Development for Electrocatalyst Discovery
Zheng Li, Virginia Polytechnic Institute and State University; Hongliang Xin, Virginia Polytechnic Institute and State University
Abstract Submissions Closed
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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