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Manuscript title: Resolving the mechanism for H2O2 decomposition over Zr(IV)-substituted Lindqvist tungstate. Evidences of singlet oxygen intermediacy

Journal: ACS Catal.

DOI: 10.1021/acscatal.3c02416

Full metadata record
DC FieldValueLanguage
dc.contributor.authorPuiggalĂ­ I Jou, Jordi-
dc.coverage.spatialES Tarragona-
dc.date.accessioned2023-05-18T17:59:54Z-
dc.date.available2023-06-21T18:32:56Z-
dc.date.created2023-05-18T19:59:53.352+02:00-
dc.date.issued2023-05-18T19:59:53.352+02:00-
dc.identifier.urihttps://iochem-bd.urv.es/browse/handle/100/1182-
dc.descriptionTrioxidane intermediate for the Zr-Substituted Lindvquist Tungstate-
dc.publisherUniversitat Rovira i Virgili-
dc.relationOriginal title: Resolving the mechanism for H2O2 decomposition over Zr(IV)-substituted Lindqvist tungstate. Evidences of singlet oxygen intermediacy DOI: 10.1021/acscatal.3c02416 Journal: ACS Catal.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-2-62-
dc.relation.urihttp://dx.doi.org/10.1021/acscatal.3c02416*
dc.rightsCC BY 4.0 (c) Universitat Rovira i Virgili, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleD-
dc.typedataset-
dc.date.updated2023-05-18T17:59:54Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevA.03en
cml.methodRB3LYPen
cml.basissetLANL2DZ 6-31G(D,P) GENen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge-3en
cml.energy.value-1967.59525090en
cml.energy.unitsEhen
cml.formula.genericHO21W5Zren
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:H2O2_decomposition_over_Zr(IV)-substituted_Lindqvist - DOI: 10.19061/iochem-bd-2-62



Please use this identifier to cite or link to this item: https://iochem-bd.urv.es/browse/handle/100/1182

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