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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

Full metadata record
DC FieldValueLanguage
dc.contributor.authorDattila, Federico-
dc.date.accessioned2021-09-28T17:15:49Z-
dc.date.available2021-12-24T10:17:12Z-
dc.date.created2021-09-28T19:15:48.24+02:00-
dc.date.issued2021-09-28T19:15:48.24+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/32118-
dc.descriptionDFT energy for CO2 with activation angle of 170 degrees in presence of a Cs cation.-
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-activation CO2-activation-Cs-angle-170-degrees-
dc.typedataset-
dc.date.updated2021-09-28T17:15:49Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexen
cml.methodDFTen
cml.shelltypeClosed shellen
cml.energy.value-23.06391968en
cml.energy.unitseVen
cml.formula.genericCCsO2en
cml.calculationtypeSingle pointen
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/100/32118

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