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Modelling of the bismuth vanadate (BiVO4) photocatalyst, CoFe-PB (KCo[Fe(CN)6]) co-catalyst and solvated water, in order to compare the energy levels of the water-splitting system. Different calculations (GGA, GGA+U and Hybrid DFT) were done to compare different magnetic states of CoFe-PB and to find the appropriate hybrid functional.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-50

This dataset derived results are published in:

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

DOI: 10.1021/acsami.7b09449

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 27
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Apr-2017hsls_KCoFe(CN)6_HSE03-13Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---547.22420032; eV
thumbnail.jpeg12-Apr-2017lsls-KCoFe(CN)6_PBEsolHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---473.71477163; eV
thumbnail.jpeg12-Apr-2017hsls-KCoFe(CN)6_PBEsolHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---466.07498155; eV
thumbnail.jpeg12-Apr-2017H2O_solvated_HSE03-13Hegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---16.68922401; eV
thumbnail.jpeg12-Apr-2017hsls_KCoFe(CN)6_HSE03-0Hegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 20 2015 09:11:32) gamma-onlyGeometry optimization---477.03014338; eV
thumbnail.jpeg12-Apr-2017H2O_solvated_PBEsolHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexGeometry optimization---13.90801607; eV
thumbnail.jpeg12-Apr-2017hsls_KCoFe(CN)6_HSE03-10Hegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 20 2015 09:11:32) gamma-onlyGeometry optimization---530.66659322; eV
thumbnail.jpeg12-Apr-2017H2O_non-solvated_HSE03-13Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---16.38364048; eV
thumbnail.jpeg12-Apr-2017CoFe-PB+H2O_HSE03-13Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---566.49771681; eV
thumbnail.jpeg12-Apr-2017lsls_KCoFe(CN)6_PBEsol+UHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---442.87537373; eV
thumbnail.jpeg12-Apr-2017hsls_KCoFe(CN)6_PBEsol+UHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---435.59631316; eV
thumbnail.jpeg12-Apr-2017H2O_non-solvated_PBEsolHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---13.60449144; eV
thumbnail.jpeg12-Apr-2017CoFe-PB+H2O_PBEsol_optimisationHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---486.76517749; eV
thumbnail.jpeg12-Apr-2017CoFe-PB+H2O_PBEsol_staticHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---486.60201398; eV
thumbnail.jpeg12-Apr-2017BiVO4_PBEsol_staticHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---176.51532195; eV
thumbnail.jpeg12-Apr-2017BiVO4_HSE03-13_gamma-pointHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---212.39589586; eV
thumbnail.jpeg12-Apr-2017BiVO4_HSE03-13_dense-Kpoint-meshHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---212.39589586; eV
thumbnail.jpeg12-Apr-2017lsls_KCoFe(CN)6_HSE03-13_dense-Kpoint-meshHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---551.55810479; eV
thumbnail.jpeg12-Apr-2017hsls_KCoFe(CN)6_HSE03Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---615.13679683; eV
thumbnail.jpeg12-Apr-2017lsls_KCoFe(CN)6_HSE03-0Hegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---480.55410607; eV
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 27
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