2021 Annual Meeting

Session: New Developments in Computational Catalysis II: Active Sites in Complex Materials

Chair

Matthew Montemore, Tulane University

Co-Chairs

G. T. Kasun Kalhara Gunasooriya, Technical University of Denmark
Alexander Mironenko, University of Illinois At Urbana-Champaign

Presentations

12:50 PM

(323b) Grafting TiCl4 Onto Amorphous Silica: Modeling Effects of Silanol Heterogeneity
Salman Khan, Craig Vandervelden, Pubudu N. Wimalasiri, Ward H. Thompson, Susannah L. Scott, Baron Peters, Sahan Godahewa

01:10 PM

(323c) Probing Shape-Selective Catalysis in Heterogeneous Nanoporous Catalysts
Shubham Malviya, Peng Bai

01:30 PM

(323d) Towards the Design of Active Site Requirements for the Selective Hydrogenation of Different Functionalities
Michael Janik, Angela Nguyen, Unnatti Sharma, Zachary Ulissi

02:10 PM

(323f) Bayesian Analysis for Identifying the Active Sites for Platinum Catalyzed Propane Dehydrogenation: Bridging Experiments, Density Functional Theory, and Reactor Modeling.
Charles Fricke, Andreas Heyden

02:30 PM

(323g) Role of Metastable Active Sites in C-H Bond Activation of C1 and C2 Molecules
Sonit Balyan, Shikha Saini, Tuhin Suvra Khan, Puneet Gupta, K. K. Pant, Saswata Bhattacharya, M. Ali Haider