Simulations of dynamic electrocatalysts
Nuria Lopez a
a Institute of Chemical Research of Catalonia (ICIQ-CERCA), Avinguda Països Catalans 16, 43007 Tarragona, Spain.
Proceedings of MATSUS Fall 2024 Conference (MATSUSFall24)
#ModElOp - Modeling Electrochemistry in Operando
Lausanne, Switzerland, 2024 November 12th - 15th
Organizers: Federico Dattila and Kevin Rossi
Invited Speaker, Nuria Lopez, presentation 304
Publication date: 28th August 2024

Under electrochemical conditions the catalyst might change composition, phase and deactivate. Although all these processes are crucial to the understanding of the materials and processes and the success of the technologies little is known of the detailed processes taking place. In the presentation I will revise a few cases of rearrangement of materials under reaction conditions and electrochemical environment. These will include the activation of materials for the oxygen evolution reaction (OER) and the rearragement copper based catalysts in CO2 reduction (eCO2RR). The changes in the properties and the pretreatment of the materials can control the selectivity thus calling for more advanced simulations that can take into account these structural modifications. This opens the way to a new, more complex view on the catalytic activity under true reaction conditions and also provides information on how to avoid deactivation paths that might lead to catastrophic failure in the actual devices.

 

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