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dc.contributor.authorDattila, Federico-
dc.date.accessioned2022-01-19T18:48:35Z-
dc.date.available2023-02-14T07:56:52Z-
dc.date.created2022-01-19T19:48:33.946+01:00-
dc.date.issued2022-01-19T19:48:33.946+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/36008-
dc.descriptionDFT Energy: CH-C(CH3)2 adsorption on 3O-doped-Ni(100)-3x3 with Hubbard correction (U = 5.0 eV ; J = 1.0 eV) and PBE Density Functional.-
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-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH-C(CH3)2-U-5_0-
dc.typedataset-
dc.date.updated2022-01-19T18:48:35Z-
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-288.77531399en
cml.energy.unitseVen
cml.formula.genericC4H7Ni72O3en
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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