465 Computational Catalysis II: Electrocatalysis and Photocatalysis

Wednesday, November 16, 2016: 8:30 AM - 11:00 AM
Franciscan D (Hilton San Francisco Union Square)
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 chemical, electrochemical, and photochemical conversion of different feedstocks into fuels, and fuel cell catalysis.

Sponsor:
Catalysis and Reaction Engineering Division

Chair:
Hongliang Xin
Email: hxin@vt.edu

Co-Chair:
Bin Liu
Email: binliu@ksu.edu


8:30 AM
(465a) Organic Photocatalysts for Atom Transfer Radical Polymerization Driven By Visible Light
Charles B. Musgrave, Chern-Hooi Lim, Jordan Theriot, Garret Miyake, Haishen Yang and Matthew Ryan

8:50 AM
(465b) CO-CO Coupling on Cu Facets: Coverage, Strain and Field Effects
Robert B. Sandberg, Joseph H. Montoya, Karen Chan and Jens K. Nørskov

9:05 AM
Break

9:35 AM

9:50 AM
(465f) First Principles Quantum Chemistry Calculations to Model CO2 Electroreduction on SnO2 Particles
Yasemin Basdogan, Karthikeyan Saravanan, James Dean and John A. Keith

10:20 AM
(465h) Exploring the Remarkable Heterogeneity of Bimetallic Alloy Facet Reactivity for the Electrocatalytic Reduction of CO2
Zachary Ulissi, Michael Tang, Mohammadreza Karamad, Karen Chan and Jens Nørskov

10:35 AM
(465i) Exploring Possible Active Sites for IrOx/SrIrO3, a Highly Active Oxygen Evolution Catalyst
Linsey C. Seitz, Colin Dickens, Kazunori Nishio, Yasuyuki Hikita, Joseph H. Montoya, Andrew Doyle, Charlotte Kirk, Aleksandra Vojvodic, Harold Y. Hwang, Jens K. Nørskov and Thomas F. Jaramillo
See more of this Group/Topical: Catalysis and Reaction Engineering Division