Environmental Molecular Sciences Laboratory

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Computational modeling to design electrocatalysts for energy storage production

Date: 
Thursday, October 15, 2020
Principal Investigator: 
Simone Raugei
Lead Institution: 
Pacific Northwest National Laboratory
Project ID: 
51730
Abstract: 

We propose to use EMSL supercomputing resources to computationally design and predict new catalysts for energy storage reactions, as well as model the interface between electrodes and catalyst. This work is part of the DOE-funded Center for Molecular Electrocatalysis, an Energy Frontier Research Center (EFRC) lead by PNNL. In particular, we will focus on catalysts for O2, N2 and CO2 reduction and NH3 and alcohol oxidation. Specifically, we will use various methods to elucidate the full mechanistic pathway for O2 reduction in Fe porphyrin systems. We will also develop free energy landscapes for electrochemical transformations and, in conjunction with experiment, work to predict new catalysts that can better complete these transformations. Finally, we will probe the interface between electrodes and solvents using all-atom simulations in order to design better catalysts that can perform efficiently at these interfaces.