Environmental Molecular Sciences Laboratory

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Hierarchically Ordered Oxides as a Redox-Active Promoter

Date: 
Tuesday, October 20, 2020
Principal Investigator: 
Malsoon Lee
Lead Institution: 
Pacific Northwest National Laboratory
Project ID: 
51753
Abstract: 

Oxide clusters supported on oxide substrates are of great interest due to their importance in materials science and heterogeneous catalysis. The nature and strength of their interactions not only determine their structure, distribution, and stability but ultimately also their overall activity. Understanding the mechanisms and dynamics responsible for their formation and subsequent reactivity at an atomistic level is, therefore, critical to tailoring oxide on oxide substrates with desired properties and activity. The proposed work provides necessary CPU time needed to perform DFT and ab initio molecular dynamics simulations, and the nudged elastic band (NEB) and/or Blue Moon ensemble calculations of catalytic reaction at oxide clusters supported on oxide substrates which allows us to complete our model and compare with concurrent experiments.