Computational Catalysis II: Electrocatalysis and Photocatalysis

Conference: AIChE Annual Meeting
Year: 2016
Proceeding: 2016 AIChE Annual Meeting
Group:

Catalysis and Reaction Engineering Division
Type:

Oral
Room:

Franciscan D
Location:

Hilton San Francisco Union Square
Time:

Wednesday, November 16, 2016 - 8:30am-11:00am

Chair(s):

Xin, H., Virginia Polytechnic Institute and State University

Co-chair(s):

Liu, B., Kansas State University

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 chemical, electrochemical, and photochemical conversion of different feedstocks into fuels, and fuel cell catalysis.

Papers:

8:30 AM

(465a) Organic Photocatalysts for Atom Transfer Radical Polymerization Driven By Visible Light

8:50 AM

(465b) CO-CO Coupling on Cu Facets: Coverage, Strain and Field Effects

9:05 AM

(465c) Computational Design of Redox-Active Metal-Organic Frameworks for Electrocatalytic Oxygen Evolution

9:20 AM

(465d) Single-Atom Catalysts for CO2 Electroreduction with Significant Activity and Selectivity Improvements

9:35 AM

(465e) Solvation Effects in Surface Electrochemistry for Oxygen Evolution Reaction Catalysis on Transition Metal Oxides

9:50 AM