2017 Annual Meeting

Session: Electrocatalysis and Photoelectrocatalysis III: Computational Methods

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.

Chair

Unmesh Menon, University of Houston

Co-Chair

Jason Goodpaster, University of Minnesota Twin Cities

Presentations

03:15 PM

(216a) Generalizing the Design Principles of Pt-Based Alloy Catalysts with Improved ORR Performance and Durability
Zhenhua Zeng, Jeffrey Greeley

03:33 PM

(216b) Computational Insights into Thermal and Photoresponse of Pd/C and Pd/N Co-Doped TiO2 using DFT
Sai Phani Kumar Vangala, Parag Arvind Deshpande

03:51 PM

(216c) Transition Metal-Doped C2N as Active Catalysts for the Oxygen Reduction Reaction
Anjli M. Patel, Ambarish R. Kulkarni, Jens Nørskov

04:09 PM

(216d) Electrochemical Synthesis of Hydrogen Peroxide Via Water Electrolysis: Challenges and Opportunities
Samira Siahrostami, Jens Nørskov

04:27 PM

(216e) Modeling Electrochemical Reactions:  DFT-Based Models Including Explicit Solvation, Electrolyte, and Electrochemical Potential
Jason Goodpaster

04:45 PM

(216f) Efficiently Determining Solvent Effects at Metal-Water Interfaces
N. Aaron Deskins, Satish Iyemperumal

05:21 PM

(216h) Machine-Learning Model Development for Electrocatalyst Discovery
Zheng Li, Hongliang Xin