Published February 23, 2023 | Version v2
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What do we talk about, when we talk about single-crystal termination-dependent selectivity of Cu electrocatalysts for CO2 reduction? A data-driven retrospective

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  • 1. Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland

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Description

We mine from the literature experimental data on the CO2 electrochemical reduction selectivity of Cu single crystal surfaces. We then probe the accuracy of a machine learning model trained to predict Faradaic Efficiencies for 11 CO2RR products, as a function of the applied voltage at which the reaction takes place, and the relative amounts of non equivalent surface sites, distinguished according to their nominal coordination. A satisfactory model accuracy is found only when discriminating data according to their provenance. On one hand, this result points at a qualitative agreement across reported experimental CO2RR trends for single-crystal surfaces with well-defined terminations. On the other, this finding hints at the presence of differences in nominally identical catalysts and/or CO2RR measurements, which result in quantitative disagreement between experiments.

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References

Preprint
K. Rossi, submitted (2022)