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Manuscript title: Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database
Journal: Nat. Commun.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | García Muelas, Rodrigo | - |
| dc.date.accessioned | 2017-05-08T10:48:35Z | - |
| dc.date.available | 2017-12-19T08:32:32Z | - |
| dc.date.created | 2017-05-08T12:48:34.217+02:00 | - |
| dc.date.issued | 2017-05-08T12:48:34.217+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/3422 | - |
| dc.description | Reaction on Pd: CH₃CH₂OH*+* ⇄ CH₃CH₂O*+H* | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original 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.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-37 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | ethanol | - |
| dc.subject | Platinum | - |
| dc.subject | copper | - |
| dc.subject | Methanol | - |
| dc.subject | Bronsted Evans Polanyi | - |
| dc.subject | Ruthenium | - |
| dc.subject | Palladium | - |
| dc.subject | ethylene glycol | - |
| dc.subject | Poly-alcohols | - |
| dc.subject | Big data | - |
| dc.subject | glycerol | - |
| dc.subject | Reaction network | - |
| dc.title | Pd-1-07 | - |
| dc.type | dataset | - |
| dc.date.updated | 2017-05-08T10:48:35Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.3.3 | en |
| cml.program.other | 18Dez12 (build Jan 30 2013 18:03:31) complex | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -287.85250121 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | N/A | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database - DOI: 10.19061/iochem-bd-1-37 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/3422
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