Utilization of Theoretical Models, Machine Learning, and Artificial Intelligence for Heterogeneously-Catalyzed Reactions (HC+SS-MoM)
Monday, Oct 21 2019 8:20AM, Room A212
Moderated by: Liney Arnadottir, Oregon State University; Sharani Roy, University of Tennessee Knoxville
Abstracts (Use Expand/Collapse icon in first column to see/hide details)
SchedulePaper #Invited TalkTitle
8:40 AMHC+SS-MoM-2Theoretical Study of Acetic Acid Decomposition on Pd (111) using Density Functional Theory
9:00 AMHC+SS-MoM-3Towards a Chemically Accurate Description of Reactions of Molecules with Transition Metal Surfaces
9:40 AMHC+SS-MoM-5The Apparent Activation Energy for Complex Mechanisms: A Simple Relationship via Degrees of Rate Control
10:00 AMHC+SS-MoM-6First-Principles Kinetic Monte Carlo Simulation of CO Oxidation on PdO(101): Role of Oxygen Vacancies
10:40 AMHC+SS-MoM-8Accelerating ab initio Simulations using Surrogate Machine Learning Models
11:00 AMHC+SS-MoM-9Integrating Materials Databases and Autonomous Workflows for the Discovery of New Heterogeneous Catalysts
11:20 AMHC+SS-MoM-10Knowledge-Based Approaches in Catalysis and Energy Modelling
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