ioChem-BD Browse module - Item page

Item metadata and files

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File Retrieve
CONTCARDownload
INCARDownload
output.cmlDownload
Referenced by:

Manuscript title: Key intermediates and Cu active sites for CO2 electroreduction to ethylene and ethanol

Journal: Nat. Energy

DOI: 10.1038/s41560-024-01633-4

Full metadata record
DC FieldValueLanguage
dc.contributor.authorDattila, Federico-
dc.date.accessioned2022-07-10T21:31:35Z-
dc.date.available2024-08-29T16:02:30Z-
dc.date.created2022-07-10T23:31:34.082+02:00-
dc.date.issued2022-07-10T23:31:34.082+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/40539-
dc.descriptionDFT energy for adsorbed OCCHOH on a Cu(100) p(3x3) supercell with solvation correction off.-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Key intermediates and Cu active sites for CO2 electroreduction to ethylene and ethanol DOI: 10.1038/s41560-024-01633-4 Journal: Nat. Energy*
dc.relation.urihttp://dx.doi.org/10.1038/s41560-024-01633-4*
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2022-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectHeterogeneous catalysis-
dc.subjectC₂ products-
dc.subjectCopper-
dc.subjectVibrational spectroscopy-
dc.subjectElectrochemical CO₂ reduction-
dc.subjectRaman spectroscopy-
dc.subjectC-C coupling-
dc.subjectSurface strain-
dc.title/solvation sol-off-Cu(100)-p(3x3)-OCCHOH-
dc.typedataset-
dc.date.updated2022-07-10T21:31:35Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexen
cml.methodDFTen
cml.shelltypeClosed shellen
cml.energy.value-351.98847632en
cml.energy.unitseVen
cml.formula.genericC2H2Cu90O2en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Raman-C2 - DOI: 10.19061/iochem-bd-1-251



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/40539

Item files in Browse  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License