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dc.contributor.authorDattila, Federico-
dc.date.accessioned2021-03-07T13:36:35Z-
dc.date.available2023-02-14T07:57:40Z-
dc.date.created2021-03-07T14:36:33.851+01:00-
dc.date.issued2021-03-07T14:36:33.851+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/28791-
dc.descriptionDFT Energy: CHCH(CH3)2 adsorption on 1O-doped-Ni(100)-3x3.-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectPolarization-
dc.subjectGreen fuels-
dc.subjectElectrochemical CO₂ reduction-
dc.subjectDensity functional calculations-
dc.subjectNickel oxide-
dc.subjectElectrochemical Fischer–Tropsch-
dc.subjectHubbard-
dc.subjectBader analysis-
dc.subjectNickel-
dc.title1O-doped-Ni(100)-3x3-CHCH(CH3)2-
dc.typedataset-
dc.date.updated2021-03-07T13:36:35Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexen
cml.methodDFTen
cml.shelltypeOpen shellen
cml.energy.value-440.78639348en
cml.energy.unitseVen
cml.formula.genericC4H8Ni72Oen
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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