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  3. Ni-disubstituted sandwich Keggin dimer for CO2 photoreduction

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Manuscript title: Photocatalytic CO2 reduction by Ni-substituted polyoxometalates: structure-activity relationships and mechanistic insights

Journal: Appl. Catal., B

DOI: 10.1016/j.apcatb.2023.123681

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DC FieldValueLanguage
dc.contributor.authorPenas, Francesc-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2023-10-09T12:12:45Z-
dc.date.available2024-01-08T13:02:44Z-
dc.date.created2023-10-09T14:12:41.261+02:00-
dc.date.issued2023-10-09T14:12:41.261+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/312063-
dc.descriptionSandwitch dimer of a disubstituted keggin type polytungstate by Ni+2 ions with two of the antisymetric bridging W-O-Ni positions protonated, hosting an electron in one of the d orbitals of the W+6 centers and another in one of the d orbitals of the W+6 center of the W-OH-Ni bridging position-
dc.publisherCollege de France-
dc.publisherUniversitat Rovira i Virgili-
dc.relationOriginal title: Photocatalytic CO2 reduction by Ni-substituted polyoxometalates: structure-activity relationships and mechanistic insights DOI: 10.1016/j.apcatb.2023.123681 Journal: Appl. Catal., B*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-293-
dc.relation.urihttp://dx.doi.org/10.1016/j.apcatb.2023.123681*
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectNi4 containing-
dc.subjectProtonation-
dc.subjectPhotocatalysis-
dc.subjectPolyoxometalates-
dc.subjectRubpy3-
dc.subjectDFT-
dc.subjectReduction-
dc.subjectKeggin-
dc.subjectSandwich complexes-
dc.titleH2Ni4(2e)-
dc.typedataset-
dc.date.updated2023-10-09T12:12:44Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevC.02en
cml.methodUwB97XDen
cml.basissetLANL2DZ 6-31G(D,P) GENen
cml.multiplicity11en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge-10en
cml.energy.value-7854.83994669en
cml.energy.unitsEhen
cml.formula.genericH6Ni4O70P2W18en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Ni-disubstituted sandwich Keggin dimer for CO2 photoreduction - DOI: 10.19061/iochem-bd-6-293

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Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/312063

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