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Data · dataset · 2023

Directing CO₂ electroreduction pathways for selective C₂ product formation using single-site doped Cu catalysts

Listed in Materials Cloud Archive

This dataset includes all the atomic coordinates of the optimized computational models from electronic structure calculations reported in the manuscript.

Description

In this work, we highlight that single-site noble metal dopants on the Cu surface can influence C–O bond dissociation in a key selectivity-determining intermediate (e.g., oxygen-bound *CH₂CHO), which in turn direct the post-C–C coupling pathways to ethylene versus ethanol.

Combining theoretical and experimental analyses, we demonstrate that the favorability of C–O bond scission is controlled by the oxygen affinity of the metal dopant on the Cu catalyst. We find that the selectivity ratio of ethylene-to-ethanol displays a volcano relationship with respect to the oxygen binding strength on the doped surfaces.

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Provenance · 1 source records, 10 field assertions
SourceKeyLast seenRaw
Materials Cloud Archivec3px7-y0k212 d agoJSON v1
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access_levelsource · archive materialscloud orgconnector:archive_materialscloud_org@1.0.0
concepts[field].anzsrc:field:340601enrichment · archive materialscloud orgtaxonomy-embedding@1.1.0title+keywords+description (76%)
concepts[topic].invenio_subject:archive_materialscloud_org:co2-electroreductionsource · archive materialscloud orgconnector:archive_materialscloud_org@1.0.0
concepts[topic].invenio_subject:archive_materialscloud_org:selectivitysource · archive materialscloud orgconnector:archive_materialscloud_org@1.0.0
concepts[topic].invenio_subject:archive_materialscloud_org:single-site-doped-catalystssource · archive materialscloud orgconnector:archive_materialscloud_org@1.0.0
descriptionsource · archive materialscloud orgconnector:archive_materialscloud_org@1.0.0/metadata/description
licensesource · archive materialscloud orgconnector:archive_materialscloud_org@1.0.0
publication_datesource · archive materialscloud orgconnector:archive_materialscloud_org@1.0.0
titlesource · archive materialscloud orgconnector:archive_materialscloud_org@1.0.0/metadata/title
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