2023 AIChE Annual Meeting

Session: New Developments in Computational Catalysis II: Data-Driven Methods

Chair

Hensley, A., University of Toronto

Co-Chairs

Gorugantu, S., Northwestern University

Presentations

12:30 PM

(696a) Predicting Metal Dynamics, Surface, and Segregation Energies in High Entropy Alloys for Sintering and Catalyst Durability

12:50 PM

(696b) Identification of Active Site for Ethane Dehydrogenation on Platinum Catalysts Using Bayesian Analysis: Correction of DFT-Derived Enthalpy and Entropy

01:10 PM

(696c) A Probabilistic Microkinetic Modeling Framework for Capturing Spatial Correlations in Complex Catalytic Surface Reactions

01:30 PM

(696d) Design of Active Sites in Bimetallic NO Decomposition Catalysis

01:50 PM

(696e) Accelerated Phase Diagrams for Metal Carbide Catalysts Under Reaction Conditions Using a Graph-Based Approach

02:30 PM

(696g) Machine Learning Approach for Screening Alloy Surfaces for Stability in Catalytic Reaction Conditions