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Manuscript title: The Role of Cation Acidity on the Competition between Hydrogen Evolution and CO2 Reduction on Gold Electrodes

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.1c10171

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DC FieldValueLanguage
dc.contributor.authorDattila, Federico-
dc.date.accessioned2021-11-02T15:02:43Z-
dc.date.available2021-12-24T10:15:26Z-
dc.date.created2021-11-02T16:02:41.922+01:00-
dc.date.issued2021-11-02T16:02:41.922+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/33692-
dc.descriptionDFT energy for COOH on a Au(111) 3sqrt3x3sqrt3 supercell in presence of 1 Mg cation and 3 H2O molecules within cation's solvation shell.-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: The Role of Cation Acidity on the Competition between Hydrogen Evolution and CO2 Reduction on Gold Electrodes DOI: 10.1021/jacs.1c10171 Journal: J. Am. Chem. Soc.*
dc.relation.urihttp://dx.doi.org/10.1021/jacs.1c10171*
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectGold-
dc.subjectAlkali cation-
dc.subjectNudged elastic band-
dc.subjectBivalent cation-
dc.subjectElectrochemical H₂O reduction-
dc.subjectHubbard-
dc.subjectTrivalent cation-
dc.subjectCation-
dc.subjectAb initio molecular dynamics-
dc.subjectExplicit solvation-
dc.subjectHydrogen evolution-
dc.subjectWater molecules-
dc.subjectElectrochemical CO₂ reduction-
dc.subjectAb initio calculations-
dc.subjectNEB-
dc.title/CO2-protonation Au(111)-3sqrt3x3sqrt3-Mg-3H2O-COOH-
dc.typedataset-
dc.date.updated2021-11-02T15:02:43Z-
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-405.29503019en
cml.energy.unitseVen
cml.formula.genericCH5Au108MgO5en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Multivalent-cation-effect-CO2-H2O-reduction - DOI: 10.19061/iochem-bd-1-213



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/33692

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