2021 Annual Meeting

Session: New Developments in Computational Catalysis III: Structure-Property Relationships

Chair

Co-Chair

Florian Goeltl, The University of Arizona

Presentations

03:30 PM

(387a) A Combined Graph Theory and Machine Learning Based Method for Estimating Complex Adsorbate Configurations on Model Catalytic Surfaces
Siddharth Deshpande, Jeffrey Greeley, Pushkar Ghanekar

03:50 PM

(387b) Machine Learning for the Study of Complex Surface Chemistries
Wenqiang Yang, Andreas Heyden

04:10 PM

(387c) Simultaneous Screening of Alloy Surfaces for Catalytic Performance and Stability in Reaction Conditions
Gloria Sulley, Matthew Montemore

04:30 PM

(387f) Designing Coke-Resistant Dehydrogenation Catalysts with DFT and Grand Canonical Monte Carlo Simulations
Peng Wang, Thomas Senftle