267 Computational Catalysis III

Tuesday, October 30, 2012: 12:30 PM
318 (Convention Center )
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.

Sponsor:
Catalysis and Reaction Engineering Division
Co-Sponsor(s):
Computational Molecular Science and Engineering Forum (21)

Chair:
Maria Curet-Arana
Email: maria.curetarana@upr.edu

Co-Chair:
Andrew A. Peterson
Email: Andrew_Peterson@brown.edu

- indicates paper has an Extended Abstract file available on CD.


12:30 PM
(267a) Modeling the Electrochemical Double Layer - CO2 Reduction On Pt(111)
Chuan Shi, Christopher O'Grady and Jens K. Norskov

1:30 PM
(267d) Ab Initio Studies of Electron-Driven Photo-Reactions On Surfaces of Plasmonic Metal Nanoparticles
Hongliang Xin, Marimuthu Andiappan, Phillip Christopher and Suljo Linic
File available
2:10 PM
(267f) First-Principles Investigation of H2O Adsorption On Ti-Doped SnO2(110) Surfaces
Konstanze Hahn, Antonio Tricoli, Gianluca Santarossa, Angelo Vargas and Alfons Baiker
See more of this Group/Topical: Catalysis and Reaction Engineering Division