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

DOI

We mine from the literature experimental data on the CO<sub>2</sub> 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 CO<sub>2</sub>RR 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 CO<sub>2</sub>RR 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 CO<sub>2</sub>RR measurements, which result in quantitative disagreement between experiments.

Identifier
DOI https://doi.org/10.24435/materialscloud:44-pc
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:sv-ak
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1483
Provenance
Creator Rossi, Kevin
Publisher Materials Cloud
Contributor Rossi, Kevin
Publication Year 2022
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 info:eu-repo/semantics/other
Format text/markdown; text/plain; application/x-xz
Discipline Materials Science and Engineering