Cation effects on CO2 electroreduction: a computational perspective
Federico Calle-Vallejo a b
a Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Department of Advanced Materials and Polymers: Physics, Chemistry and Technology, University of the Basque Country UPV/EHU, Av. Tolosa 72, 20018 San Sebastián, Spain.
b IKERBASQUE, Basque Foundation for Science, Plaza de Euskadi 5, 48009.
Proceedings of MATSUS Fall 2024 Conference (MATSUSFall24)
#EEInt - Electrode-Electrolyte Interfaces in Electrocatalysis
Lausanne, Switzerland, 2024 November 12th - 15th
Organizers: Yu Katayama and Mariana Monteiro
Oral, Federico Calle-Vallejo, presentation 088
Publication date: 28th August 2024

Electrolyte effects have been the subject of intensive research in the past decade in the field of CO2 electrocatalysis [1]. In this contribution, I will present some recent results on CO2 and CO electroreduction on copper and other transition metal electrodes.

First, I will show that the usefulness of CO2 or CO as feedstocks for electrolysis is determined to a great extent by the morphology of Cu electrodes, as the structural sensitivity of CO2 and CO in presence of alkaline cations is remarkably different [2].

Moreover, I will show that cation effects on the intermediates of CO2 electroreduction are systematic for a large number of species involved in CO2 reduction to C1 products. In view of their systematicity, I will show that the effects are also predictable in simple terms [3].

Finally, I show that a model combining experimental and computational data explains how cationic ammonium surfactants substantially enhance the electroreduction of CO2 to CO on silver and zinc electrodes but not on gold [4].

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