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dc.contributor.authorDattila, Federico-
dc.date.accessioned2022-01-19T18:34:19Z-
dc.date.available2023-02-14T07:56:28Z-
dc.date.created2022-01-19T19:34:17.18+01:00-
dc.date.issued2022-01-19T19:34:17.18+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/35725-
dc.descriptionDFT Energy: OCCH adsorption on 3OH-doped-Ni(100)-3x3.-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2022-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectNickel oxide-
dc.subjectElectrochemical CO₂ reduction-
dc.subjectStrain-
dc.subjectGreen fuels-
dc.subjectPolarization-
dc.subjectNickel oxygenates-
dc.subjectInsertion mechanism-
dc.subjectHubbard-
dc.subjectDensity functional calculations-
dc.subjectElectrochemical Fischer–Tropsch-
dc.subjectO-doped Nickel-
dc.subjectNickel-
dc.subjectBader analysis-
dc.subjectOH-doped Nickel-
dc.title/benchmark-defects-OH 3OH-doped-Ni(100)-3x3-OCCH-
dc.typedataset-
dc.date.updated2022-01-19T18:34:18Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexen
cml.methodDFTen
cml.shelltypeOpen shellen
cml.energy.value-421.87020177en
cml.energy.unitseVen
cml.formula.genericC2H4Ni72O4en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:eFTS-nickel - DOI: 10.19061/iochem-bd-1-200



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