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Manuscript title: Active and Selective Ensembles in Oxide-Derived Copper Catalysts for CO2 Reduction

DOI: 10.1021/acsenergylett.0c01777

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DC FieldValueLanguage
dc.contributor.authorDattila, Federico-
dc.date.accessioned2020-08-15T15:43:27Z-
dc.date.available2020-09-16T13:23:41Z-
dc.date.created2020-08-15T17:43:26.057+02:00-
dc.date.issued2020-08-15T17:43:26.057+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/27007-
dc.descriptionVibrational frequencies for a carbonate, configuration 6.-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Active and Selective Ensembles in Oxide-Derived Copper Catalysts for CO2 Reduction DOI: 10.1021/acsenergylett.0c01777*
dc.relation.urihttp://dx.doi.org/10.1021/acsenergylett.0c01777*
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectNEB-
dc.subjectHubbard-
dc.subjectAb initio molecular dynamics-
dc.subjectNudged elastic band-
dc.subjectVibrational frequencies-
dc.title/Vibrational-modes freq-CO3-6-
dc.typedataset-
dc.date.updated2020-08-15T15:43:27Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyen
cml.methodDFTen
cml.shelltypeClosed shellen
cml.energy.value-1864.03986052en
cml.energy.unitseVen
cml.formula.genericCCu288O130en
cml.calculationtypeFrequenciesen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:redCO2_OD-Cu



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/27007

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