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Manuscript title: Revealing the CO Coverage-Driven C−C Coupling Mechanism for Electrochemical CO₂ Reduction on Cu₂O Nanocubes via Operando Raman Spectroscopy

Journal: ACS Catal.

DOI: 10.1021/acscatal.1c01478

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DC FieldValueLanguage
dc.contributor.authorDattila, Federico-
dc.date.accessioned2021-03-12T19:01:41Z-
dc.date.available2021-05-28T16:53:39Z-
dc.date.created2021-03-12T20:01:39.914+01:00-
dc.date.issued2021-03-12T20:01:39.914+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/29134-
dc.descriptionDFT single point energy for component CO(2) of CObCOb at the transition state geometry.-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Revealing the CO Coverage-Driven C−C Coupling Mechanism for Electrochemical CO₂ Reduction on Cu₂O Nanocubes via Operando Raman Spectroscopy DOI: 10.1021/acscatal.1c01478 Journal: ACS Catal.*
dc.relation.urihttp://dx.doi.org/10.1021/acscatal.1c01478*
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectElectric field-
dc.subjectHeterogeneous catalysis-
dc.subjectC₂₊ products-
dc.subjectCopper-
dc.subjectNudged Elastic Band-
dc.subjectElectrochemical CO₂ reduction-
dc.subjectRaman spectroscopy-
dc.subjectC-C coupling-
dc.subjectVibrational spectroscopy-
dc.subjectHubbard-
dc.title/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-3-CO(2)-
dc.typedataset-
dc.date.updated2021-03-12T19:01:41Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexen
cml.methodDFTen
cml.shelltypeClosed shellen
cml.energy.value-335.43346849en
cml.energy.unitseVen
cml.formula.genericCCu90Oen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:CO-coverage - DOI: 10.19061/iochem-bd-1-192



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/29134

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