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Manuscript title: Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database

Journal: Nat. Commun.

DOI: 10.1038/s41467-018-02884-y

Full metadata record
DC FieldValueLanguage
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.date.accessioned2017-05-08T10:23:08Z-
dc.date.available2017-12-19T08:21:46Z-
dc.date.created2017-05-08T12:23:06.858+02:00-
dc.date.issued2017-05-08T12:23:06.858+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/2379-
dc.descriptionHOCH₂-CHO-CH₂OH on Ru-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database DOI: 10.1038/s41467-018-02884-y Journal: Nat. Commun.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-37-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectethanol-
dc.subjectPlatinum-
dc.subjectcopper-
dc.subjectMethanol-
dc.subjectBronsted Evans Polanyi-
dc.subjectRuthenium-
dc.subjectPalladium-
dc.subjectethylene glycol-
dc.subjectPoly-alcohols-
dc.subjectBig data-
dc.subjectglycerol-
dc.subjectReaction network-
dc.titleRu-37302-
dc.typedataset-
dc.date.updated2017-05-08T10:23:08Z-
cml.program.namevaspen
cml.program.version5.3.3en
cml.program.other18Dez12 (build Mar 2 2016 16:13:58) complexen
cml.shelltypeClosed shellen
cml.energy.value-391.33522273en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database



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