2021 Annual Meeting

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

Chair

Montemore, M., Tulane University

Co-Chairs

Gunasooriya, G. T. K. K., Technical University of Denmark
Mironenko, A., University of Illinois At Urbana-Champaign

Presentations

12:50 PM

(323b) Grafting TiCl4 Onto Amorphous Silica: Modeling Effects of Silanol Heterogeneity

01:10 PM

(323c) Probing Shape-Selective Catalysis in Heterogeneous Nanoporous Catalysts

01:30 PM

(323d) Towards the Design of Active Site Requirements for the Selective Hydrogenation of Different Functionalities

02:10 PM

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

02:30 PM

(323g) Role of Metastable Active Sites in C-H Bond Activation of C1 and C2 Molecules