Computational Catalysis I | AIChE

Other Sites & Tools

Technical Groups

Computational Catalysis I

Chair(s)

Linic, S., University of Michigan-Ann Arbor

Co-chair(s)

Getman, R. B., Clemson University

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

Presentations

8:30 AM
(49a) Identifying Optimal Active Sites for Heterogeneous Catalysis By Metal Alloys Based On Molecular Descriptors and Electronic Structure Engineering
8:50 AM
(49b) A Computational Evaluation of Steady-State Bifunctional Catalysis
9:10 AM
(49c) Decoupled Scaling Relationships of Atomic and Molecular Adsorption Energies On Transition-Metal Carbide Catalysts
9:30 AM
(49d) Elucidating Adsorption Mechanisms On Oxides By Comparing Adsorption On FCC Metals and Reduced B1 Monoxide Surfaces
9:50 AM
(49e) Reactivity of Acetaldehyde On CeO2(111) Surfaces and the Roles of Oxygen Vacancies
10:10 AM
(49f) Dopant Selection Guided By Sabatier's Principle: The Example of Doped Ceria for Promoting the Two-Step Water Dissociation
10:30 AM
(49g) Fundamental Insight Into the Unique Reactivity of NO Oxidation On the Mn-Ce Mixed Oxide

Topics 

Catalysis

Checkout

Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.

Checkout

Do you already own this?

Pricing

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

More Conference Links