Session: Computational Catalysis III (2012 Annual Meeting)

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
Assistant Professor
University of Puerto Rico
Department of Chemical Engineering
Mayaguez, PR 00681-9000
Phone Number: 787-832-4040
Fax Number: 787-265-3818
Email: maria.curetarana@upr.edu

Co-Chair:

Andrew A. Peterson
Assistant Professor
Brown University
School of Engineering
Providence, RI 02912
Email: Andrew_Peterson@brown.edu

Papers:

267a

Modeling the Electrochemical Double Layer - CO2 Reduction On Pt(111)
Chuan Shi, Stanford University; Christopher O'Grady, SUNCAT; Jens K. Norskov, Technical University of Denmark

267b

Mechanistic Insights Into the Reduction of Nitric Oxide by Hydrogen On Platinum Catalysts
Yunhai Bai, University of Wisconsin - Madison; Carrie A. Farberow, University of Wisconsin - Madison; Manos Mavrikakis, University of Wisconsin - Madison

267c

Development of Volcano Plots for Selected Reactions in Heterogeneous Catalysis and Electrocatalysis
Rees B. Rankin, Argonne National Laboratory; Jeff Greeley, Center for Nanoscale Materials

267d

Ab Initio Studies of Electron-Driven Photo-Reactions On Surfaces of Plasmonic Metal Nanoparticles
Hongliang Xin, University of Michigan; Marimuthu Andiappan, University of Michigan; Phillip Christopher, University of California, Riverside; Suljo Linic, University of Michigan

267e

First Principles Modeling of TiO2 Rutile/Anatase Interfaces
Juan Garcia, Worcester Polytechnic Institute; N. A. Deskins, Worcester Polytechnic Institute

267f

First-Principles Investigation of H2O Adsorption On Ti-Doped SnO2(110) Surfaces
Konstanze Hahn, University of Zurich; Antonio Tricoli, ETH Zurich; Gianluca Santarossa, ETH Zurich; Angelo Vargas, ETH Zurich; Alfons Baiker, ETH Zurich

267g

A First-Principles Study of Support Effects On the Adsorption of CO On Pt/SrTiO3 (100)
Simuck Yuk, The Ohio State University; Aravind Asthagiri, The Ohio State University

See more of this Group/Topical: Catalysis and Reaction Engineering Division

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