Full metadata record
DC FieldValueLanguage
cml.program.namevaspen
cml.program.version5.3.3en
cml.program.other18Dez12 (build Apr 2 2013 14:53:31) complexen
cml.shelltypeClosed shellen
cml.energy.value-329.51928136en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smiles[Pt]1[Pt]234[Pt]56[Pt]7[Pt]89%10%11%12[Pt]%13%14%15[Pt]%16%17%18%19%20[Pt]%21%22%23[Pt]%24%25%26%27[Pt]%28[Pt]%24%29%30%31[Pt]%25%24%32[Pt]%25%33%34%35%36[Pt][Pt]%258%37%38[Pt]98%25%39%40%41[Pt]9%42%43%44[Pt]%45%46%47[Pt]12%48%49%50[Pt]12%51[Pt]53%48%52%53[Pt]76%10835[Pt]4%459%49%52%256[Pt]%461%504789[Pt]21%10%25%45[Pt]2%46[Pt]%13%16%48%49%50[Pt]%21%17%13%16[Pt]%17%21%52%54%55%56[Pt]1%57%58[Pt]%171%59%60%61[Pt][Pt]%291%21%17%62[Pt]%24%30%331%21%29%63[Pt]%32%22%26%34%18%24%30[Pt]%14%37%35%11%19%18%22[Pt]%38%36%391%11%14%19%26[Pt]%421%32%33[Pt]%59%34%35[Pt]%47%4314%36[Pt]%34%57%60%10714[Pt]%35%32%61%17%52%21%117%10[Pt]2%58%25%48%541%11%17%21[Pt]%46%51%53%45381[Pt]%15%12%495%40%18%14%11([Pt]%44%33%36%416941%197%17)[Pt]%13%20%50%55%24%29%22%26%10%21[Pt]%28%23%27%31%16%62%56%30%63.CCOen
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T10:37:07Z-
dc.date.accessioned2019-05-04T11:14:15Z-
dc.date.available2017-12-19T08:28:26Z-
dc.date.available2019-05-04T11:14:15Z-
dc.date.created2017-05-08T12:37:06.262+02:00-
dc.date.issued2017-05-08T12:37:06.262+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/5337-
dc.descriptionReaction on Pt: CH₃CH₂OH*+* ⇄ CH₂CH₂OH*+H*-
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.titlePt-1-09-
dc.typedataset-
dc.date.updated2017-05-08T10:37:07Z-
Appears in Collections:Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database

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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



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/5337

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