Towards Affordable yet Accurate Computational Models for CO2 Electroreduction
Federico Calle-Vallejo a
a University of Barcelona, Carrer de Martí i Franquès, 1, Barcelona, Spain
Invited Speaker, Federico Calle-Vallejo, presentation 002
Publication date: 7th June 2020

Models based on the computational hydrogen electrode (CHE) [1] have greatly contributed to the discovery and enhancement of electrocatalysts for numerous reactions [2]. Because of its intrinsic complexity, CO2 electroreduction is, so far, a salient exception to the rule [3]. While the shortcomings have traditionally been attributed to the lack of kinetics in CHE-based models, I would also like to point out two thermodynamic factors that limit their accuracy: the presence of systematic errors in the gas-phase molecules simulated with DFT, and the neglecting or insufficient incorporation of solvation effects on the adsorption energies of the reaction intermediates. In my talk, I will show that affordable solutions to those two problems exist that lead to better quantitative agreement with experiments [4]. 

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