469 Computational Catalysis II: Metal and Alloy Catalysis


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

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


Chair:
Giannis Mpourmpakis
Assistant Professor
University of Pittsburgh
Chemical and Petroleum Engineering
Pittsburgh, PA
15261
Email: gmpourmp@pitt.edu

Co-Chair:
Matthew M. Montemore
Harvard University
UCB 596
Cambridge, MA
80309
Email: mmmontemore@seas.harvard.edu


Papers:
469a
Support Effects in Heterogeneous Catalysis Using Au Nanoparticles on Oxides: A DFT Analysis
Paulami Majumdar, Purdue University; Yanran Cui, Purdue University; Fabio H. Ribeiro, Purdue University; Jeffrey Greeley, Purdue University
469b
Coordination-Based Descriptors for Rational Design of Metal Nanocatalysts
Siwen Wang, Virginia Polytechnic Institute and State University; Hongliang Xin, Virginia Polytechnic Institute and State University
469c
Theoretical Investigation of the Ring Opening Mechanism of Cyclohexanes on Ir Surfaces
Kushal Ghale, Louisiana State University; Ye Xu, Louisiana State University
469d
CO2 Reduction on the Nickel Surface
Wei Lin, Northwestern University; George C. Schatz, Northwestern University
469e
Designing Cu-Based Bimetallic Nanoparticles for CO2 Activation
James Dean, University of Pittsburgh; Giannis Mpourmpakis, University of Pittsburgh
582h
Understanding Heterogeneous Catalyst Deactivation By Biogenic Impurities on Ni (111) Surface and Bimetallic Alloy
Madhulika Gupta, Indian Institute of Technology Delhi; Tuhin Suvra Khan, Indian Institute of Technology Delhi; Shelaka Gupta, Indian Institute of Technology Delhi; Md. Imteyaz Alam, Indian Institute of Technology Delhi; Manish Agarwal, Indian Institute of Technology; M. Ali Haider, Indian Institute of Technology, Delhi
469g
Determination of Iridium Alloy Properties for Catalytic Applications
Lida Mehdizadegan Namin, Worcester Polytechnic Institute; N. Aaron Deskins, Worcester Polytechnic Institute
Abstract Submissions Closed
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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