Full metadata record
DC FieldValueLanguage
cml.program.namevaspen
cml.program.version5.3.5en
cml.program.other31Mar14 (build Apr 25 2014 16:28:52) complexen
cml.shelltypeOpen shellen
cml.energy.value-442.87537373en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesCN[Co]12(NC)NC[Fe]3(CN)CN[Co]4NC[Fe](CN)(CN1)CN[Co]1(NC)(NC)NC[Fe](CN)(CN4)CN[Co](NC)(NC)(NC3)NC[Fe](CN)(CN)(CN)(CN2)CN1.[KH]en
dc.contributor.authorHegner, Franziska Simone-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-04-12T09:44:56Z-
dc.date.accessioned2019-05-04T11:48:39Z-
dc.date.available2017-10-12T09:56:39Z-
dc.date.available2019-05-04T11:48:39Z-
dc.date.created2017-04-12T11:44:47.775+02:00-
dc.date.issued2017-04-12T11:44:47.775+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/6475-
dc.descriptionSpin polarised PBEsol calculation of the low spin state of CoFe-PB with U = 3 eV on-
dc.publisherInstitute of Advanced Materials (INAM), Universitat Jaume I, Castelló de la Plana-
dc.publisherInstitute of Chemical Research of Catalonia, Tarragona-
dc.relationOriginal title: Cobalt Hexacyanoferrate on BiVO4 Photoanodes for Robust Water Splitting DOI: 10.1021/acsami.7b09449*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-50-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectWater splitting-
dc.subjectWater solvation-
dc.subjectPhotoanode-
dc.subjectHybrid functionals, Prussian blue, Magnetic structures, Metal cyanides-
dc.subjectSynergistic wateroxidation-
dc.subjectDensity functional calculations-
dc.subjectPhotocatalysis-
dc.subjectPrussian blue-
dc.titlelsls_KCoFe(CN)6_PBEsol+U-
dc.typedataset-
dc.date.updated2017-04-12T09:44:56Z-
Appears in Collections:Photoanodes_BiVO4_CoFe-PB

Actions:

View dataDownload geometry
Files in This Item:
File Description Size 
CONTCAR7.5 kBDownload
CHGCAR61.53 MBDownload
INCAR1.84 kBDownload
output.cml17.84 MBDownload
Referenced by:

Manuscript title: Cobalt Hexacyanoferrate on BiVO4 Photoanodes for Robust Water Splitting

DOI: 10.1021/acsami.7b09449



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/6475

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