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dc.contributor.authorDattila, Federico-
dc.date.accessioned2022-06-07T13:02:04Z-
dc.date.available2022-12-05T08:15:19Z-
dc.date.created2022-06-07T15:02:00.059+02:00-
dc.date.issued2022-06-07T15:02:00.059+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/40173-
dc.descriptionCO2 adsorption on Au(111) 3x3 at electric field -0.6 V/Å and no extra electron in the simulation cell.-
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.subjectElectrochemical CO₂ reduction-
dc.subjectCO₂ activation-
dc.subjectCharged supercell-
dc.subjectWater molecules-
dc.subjectElectric field-
dc.subjectExplicit solvation-
dc.subjectCation-
dc.subjectGold-
dc.titleAu-111-3x3-CO2-el-06-
dc.typedataset-
dc.date.updated2022-06-07T13:02:04Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexen
cml.methodDFTen
cml.shelltypeClosed shellen
cml.energy.value-180.34574366en
cml.energy.unitseVen
cml.formula.genericCH6Au36O5en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Benchmark-cation-effect-CO2-reduction - DOI: 10.19061/iochem-bd-1-243



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/40173

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