2024 AIChE Annual Meeting

Session: Fundamentals of Catalysis and Surface Science III: 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

Paulami Majumdar, Purdue University

Co-Chairs

Jilei Liu, Tufts University

Presentations

03:30 PM

(190a) Mechanisms Underlying Coke Formation over Ni-Based Catalysts for Dry Reforming of Methane: A First Principles Study
Sungwon Park, Gyeong S. Hwang

03:48 PM

(190b) Density Functional Theory (DFT) Investigation into Modulating Surface-Adsorbate Interactions Using Strain Toward Tuning the Activity of Pd-Based Hydrogenation Catalysts
Siddhesh Shirish Borkar, Manish Shetty

04:06 PM

(569dy) Deconvoluting the Infrared Spectra for Water and MeOH Co-Adsorption on Anatase TiO2 Nanoshapes
Carrington Moore, Jean-Sabin McEwen, Simone Raugei, Benjamin Moskowitz

04:24 PM

(190d) Advancing Kinetic Study of Catalytic Reaction: Hybrid Modeling Approach for Predicting Effective Activation Energy Barrier
Chi-Ho Lee, Silabrata Pahari, Denis Johnson, Abdoulaye Djire, Joseph Kwon

04:42 PM

(190e) Elucidating Adsorbate Interactions at Platinum-Water Interface Using Machine Learning Potentials.
Kaustubh Sawant, Jeffrey Greeley

05:00 PM

(190f) A First-Principles Study on O2 Activation on Pd Adclusters and Embedded Clusters in Pd-Au Bimetallic Catalysts
Evangelos Smith, Trenton Wolter, Robert Twieg, Nicholas L. Abbott, Manos Mavrikakis

05:18 PM

(190g) Mechanistic Insights into the Influence of Rapid Alternating Polarity on the Selective Reduction of Arenes from First Principles Kinetic Simulations
Kaida Liu, Rajat Daga, Yu Kawamata, Phil Baran, Matthew Neurock

05:36 PM

(190h) Exploring Surface Structures of Pt3-Mn Alloys: A Comprehensive Analysis through a Cluster Expansion Methodology
Anik Biswas, Lucas Garcia Verga, Yinan Xu, Juarez Da Silva, Jeffrey Greeley