What do we talk about, when we talk about single-crystal termination-dependent selectivity of Cu electrocatalysts for CO<sub>2</sub> reduction? A data-driven retrospective

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.

Identifier
Source https://archive.materialscloud.org/record/2023.28
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1658
Provenance
Creator Rossi, Kevin
Publisher Materials Cloud
Publication Year 2023
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering