Full metadata record
DC FieldValueLanguage
cml.program.namevaspen
cml.program.version5.3.3en
cml.program.other18Dez12 (build Jan 17 2013 15:17:09) complexen
cml.shelltypeClosed shellen
cml.energy.value-317.26894750en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesC[Pt]1234[Pt]567[Pt]89%10%11%12[Pt]%13%14%15%16[Pt][Pt]%13%17%18%19%20[Pt]%13%21%22[Pt]%23%24%25%26%27[Pt]%28%29%30[Pt]%31%32%33%34[Pt][Pt]%31%35%36[Pt]%31%37[Pt]%38%39[Pt]%40%41%42[Pt]%43%44%45%46%47[Pt]%48%49%50[Pt]%51%52%53%54%55[Pt]%32%56%57[Pt]%31%35%32%58[Pt]%36%28%33%31%35%59%60%61[Pt]%29%23%28%33%36[Pt]1%23%29[Pt]%13%24%281%62[Pt]%21%14%178%13%24%28%63%64[Pt]%15%188%14%17%21[Pt]%19%51%15[Pt]%22%20%52%25%13%18%19[Pt]%30%56%34%53%26%31%13[Pt]%57%48%32%54%43%35%20%22%25[Pt]%37%38%40%58%44%59%26%30[Pt]%39%412%31%32%34%35C(O)[Pt]5%312%37%38%39%40[Pt]695%31%41%43[Pt]6[Pt]59%44[Pt]85%48%51[Pt]69%16%10%31%14[Pt]5%11%41%172%24689%10[Pt]%44%48%43%3725[Pt]%11[Pt]%42%452%32%38%14[Pt]%11%49%51%46562[Pt]%15%50%55%21%18%28%2085[Pt]%27%331%13%19%60%63%2268[Pt]%233%36%34%61%261[Pt]7%294%12%62%39%6496[Pt]%47%14%35%4021%30%255%108en
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T10:40:25Z-
dc.date.accessioned2019-05-04T11:18:08Z-
dc.date.available2017-12-19T08:31:47Z-
dc.date.available2019-05-04T11:18:08Z-
dc.date.created2017-05-08T12:40:24.483+02:00-
dc.date.issued2017-05-08T12:40:24.483+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/5478-
dc.descriptionReaction on Pt: CH₂COH*+* ⇄ COH*+CH₂*-
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-4-21-
dc.typedataset-
dc.date.updated2017-05-08T10:40:25Z-
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/10/5478

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