2025 AIChE Annual Meeting

Session: Fundamentals of Catalysis and Surface Science V: Computational Catalysis

This session broadly focuses on all fundamental aspects of catalysis and reaction engineering, including catalytic kinetics, surface chemistry, and reaction mechanisms. Theoretical and experimental contributions are welcome.

Chair

Co-Chair

Joshua Ighalo, Kansas State University

Presentations

08:00 AM

(584bq) Mechanistic Study of CO2?Ethylene Coupling to Form Acrylic Acid on N3m-MN3 Dimer Anchored on Graphene Defects Site
Zaheer Masood, Bin Wang

08:18 AM

(461a) DFT Study of the Effect Surface Carbonates on Ethylene Epoxidation
Toghrul Azizli, Matthew Montemore

08:36 AM

(461b) Deciphering the Compensation Effect in Ammonia Decomposition Using First-Principles Kinetic Modeling
Rajat Daga, Matthew Neurock

08:54 AM

(461c) Tuning Surface Properties of Metal Nanoparticles Using Oxide Overlayers
Kaustubh Sawant, Zhenhua Zeng, Jeffrey Greeley

09:12 AM

(461d) A Density Functional Theory Study on Bimetallic Transition-Metal-Doped CeO? Catalysts for the Reverse Water Gas Shift Reaction
Hao Wang, Sriram Ganapathi Subramanian, Gustavo Sutter Pessurno Carvalho, Pascal Poupart, Luis Ricardez-Sandoval

09:30 AM

(461e) Insights into the Adsorption Configurations of Para-Chloronitrobenzene and Its Impact on the Rates and Selectivities Towards Its Hydrogenation to Chloroaniline
Pranjali Priyadarshini, Yao Sheng, Yong Hu, Rong Xu, Wen Liu, Tej Choksi

09:48 AM

(461f) Coverage Dependence of CO Dissociation Barriers on Co(0001) Surface
Chenge Hu, C Franklin Goldsmith

10:06 AM

(461g) Importance of Adsorbate-Adsorbate Abstraction Reactions in Automatically Generated FTS Mechanism over Co(0001)
Kirk Badger, Bjarne Kreitz, C Franklin Goldsmith