Fundamentals of Surface Reactivity from Ab Initio Modeling | AIChE

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Fundamentals of Surface Reactivity from Ab Initio Modeling

Chair(s)

Linic, S., University of Michigan-Ann Arbor

Co-chair(s)

Kitchin, J., Carnegie Mellon University

The development of novel ab initio methodologies has dramatically increased our ability to tackle complex problems in surface chemistry and material science. This session will focus on the recent developments in the area of ab initio approach to surface reactivity. Particular emphasis will be on the surface reactivity of fuel cell electrode materials and nano-catalysts.

Presentations

12:30 PM
(356a) Kinetic Modeling of Nitrous Oxide Decomposition on Fe-Zsm-5 Based on Parameters Obtained from a Comprehensive Dft Study
12:48 PM
(356b) Nano-Scale Effects in the Reactivity of Pt Clusters toward Co Oxidation
1:06 PM
(356c) Heterogeneous Catalysis by Gold: Dft Investigations of O2 Interactions with Oxide Supported Gold Materials
1:24 PM
(356d) Promotional Effect of Fe on the Wgs Activity of Pd and Pt Based Catalysts
1:42 PM
(356e) Insights into the Electrochemical Oxygen Reduction Reaction through Density Functional Theory
2:00 PM
(356f) Light Alkane Dehydrogenation Activity for [Gah]2+ Sites Involving Two Framework Aluminum in Ga-Hzsm-5 Catalysts: a Dft Pathway Analysis
2:18 PM
(356g) Catalytic Role of Defective Carbon Substrates in the Dissociation of Water
2:36 PM
(356h) Theoretical Studies of Oxygen Reduction Intermediates on Pt - Co Alloys

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Individuals

AIChE Pro Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00

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