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Manuscript title: A coupled Density Functional Theory-Microkinetic modeling for the hydrodeoxygenation of glycerol to propylene on MoO3

Journal: ACS Sustain. Chem. Eng.

DOI: 10.1021/acssuschemeng.8b02933

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DC FieldValueLanguage
dc.contributor.authorRellán, Marcos-
dc.date.accessioned2018-06-22T08:19:15Z-
dc.date.available2018-11-09T10:19:02Z-
dc.date.created2018-06-22T10:19:14.647+02:00-
dc.date.issued2018-06-22T10:19:14.647+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/9658-
dc.description13propanediol adsorbed on MoO3-x surface-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: A coupled Density Functional Theory-Microkinetic modeling for the hydrodeoxygenation of glycerol to propylene on MoO3 DOI: 10.1021/acssuschemeng.8b02933 Journal: ACS Sustain. Chem. Eng.*
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/13Proanediol_2Propenol 13propanediol-
dc.typedataset-
dc.date.updated2018-06-22T08:19:15Z-
cml.program.namevaspen
cml.program.version5.3.3en
cml.program.other18Dez12 (build Mar 2 2016 16:13:58) complexen
cml.methodPBE+Uen
cml.shelltypeOpen shellen
cml.energy.value-1147.45050367en
cml.energy.unitseVen
cml.formula.genericC3H8Mo36O109en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Collection of: A coupled Density Functional Theory-Microkinetic modeling for the hydrodeoxygenation of glycerol to propylene on MoO3



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/9658

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