2023 AIChE Annual Meeting

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

Chair

Alyssa Hensley, University of Toronto

Co-Chairs

SriBala Gorugantu, Northwestern University

Presentations

12:30 PM

(696a) Predicting Metal Dynamics, Surface, and Segregation Energies in High Entropy Alloys for Sintering and Catalyst Durability
Frank Abild-Pedersen, Shyam Deo

12:50 PM

(696b) Identification of Active Site for Ethane Dehydrogenation on Platinum Catalysts Using Bayesian Analysis: Correction of DFT-Derived Enthalpy and Entropy
Mubarak Bello, Olajide Bamidele, Charles Fricke, Gabriel Terejanu, Andreas Heyden

01:10 PM

(696c) A Probabilistic Microkinetic Modeling Framework for Capturing Spatial Correlations in Complex Catalytic Surface Reactions
Aditya Kumar, Abhijit Chatterjee

01:30 PM

(696d) Design of Active Sites in Bimetallic NO Decomposition Catalysis
Joakim Halldin Stenlid, Verena Streibel, Tej Choksi, Frank Abild-Pedersen

01:50 PM

(696e) Accelerated Phase Diagrams for Metal Carbide Catalysts Under Reaction Conditions Using a Graph-Based Approach
Tej Choksi, Lavie Rekhi, Luan Q. Le, Asmee Prabhu, Wen Liu, Pieremanuele Canepa, Nurul Farhana Binti Abd Ghaffar

02:30 PM

(696g) Machine Learning Approach for Screening Alloy Surfaces for Stability in Catalytic Reaction Conditions
Jihun Hamm, Matthew Montemore, Gloria Sulley