267 Computational Catalysis III

Tuesday, October 30, 2012: 12:30 PM
318 (Convention Center )
This session focuses on the use of computational methods such as quantum chemistry, monte carlo methods, molecular dynamics and microkinetic modeling in catalysis applications.

Catalysis and Reaction Engineering Division
Computational Molecular Science and Engineering Forum (21)

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

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