Computational Catalysis I: Fundamentals | AIChE

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Computational Catalysis I: Fundamentals

Chair(s)

McEwen, J. S., Washington State University

Co-chair(s)

Stamatakis, M., University College London

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.

Presentations

3:15 PM
(415a) The Surprising Accuracy of Dispersion-Corrected Ggas in the Prediction of Dissociation Barriers on Transition Metal Surfaces
3:33 PM
(415b) Adsorbate Vibrations on Transition Metal Surfaces: Applications and Theory
3:51 PM
(415c) Genetic Algorithm Enhanced By Atomistic Neural Network: Pt Clusters at the H2 Atmosphere as an Example
4:09 PM
(415d) Prediction of Chemisorption Energies By Gaussian Processes
4:27 PM
(415e) New Computational Tools for High-Throughput Discovery in Transition Metal Catalysis
4:45 PM
(415f) More Accurate Depiction of Adsorption Energy on Transition Metals Using Work Function As One Additional Descriptor
5:03 PM
(415g) Molecular Simulation Study of How the Structure of Liquid Water Affects the Free Energies of Adsorption and Reaction in Aqueous Phase Heterogeneous Catalysis

Topics 

Catalysis
Computational Molecular Engineering
Fundamentals (Chemical Engineering Theory)

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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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