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  3. Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database

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DC FieldValueLanguage
cml.program.namevaspen
cml.program.version5.3.5en
cml.program.other31Mar14 (build May 13 2015 15:04:06) complexen
cml.shelltypeClosed shellen
cml.energy.value-267.86310970en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesC[O-4]12[Pd]34567[Pd]89%10[Pd]%11%12%13%14%15[Pd]%16%17%18[Pd]%19%20%21%22%23[Pd][Pd]%19%24%25[Pd]%19%26[Pd]%27[Pd]13%28%29%30%31[Pd]13%32%33[Pd]%34[Pd]1%35%36%37%38[Pd]1%39%40[Pd]%41%42%43[Pd]%44%45%46[Pd]%41%47%48[Pd]4%41%49%50[Pd]%421%47%354%51%52[Pd]%43%39%441%35%42%47[Pd]%40%36%39%43[Pd]1%36%40%44%53%54[Pd]1%55%56[Pd]%36%57%58%59%60[Pd][Pd]%45%57%40%35%36[Pd]%46%48%41%424%35%40[Pd]%36%58%444%41%42%45%46%48[Pd]%59%36%44[Pd]%16%11%57%58%59[Pd]%368%124%11[Pd]9%495%35%4148%12%16[Pd]2%5036%28%515[Pd]%32%2942369%28%35[Pd]%27%19%304%29%32[Pd]%26%24%20%19%27[Pd]%21%20%24[Pd]1%21%26%30%36[Pd]1%41[Pd]%34%33%39%372%49[Pd]1%55%21%53%4232%33([Pd]%44%56%60%26%57%451[Pd]%17%20%22%30%583%21[Pd]%25%18%23%19%134%17%20[Pd]%107%14%31%2986[Pd]%59%15%1131%17%46%1229[Pd]%41%24%27%36%32%21%20%33%28)[Pd]%43%38%54%49%47%52%405%48%16%35en
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T10:50:34Z-
dc.date.accessioned2019-05-04T11:29:56Z-
dc.date.available2017-12-19T08:33:01Z-
dc.date.available2019-05-04T11:29:56Z-
dc.date.created2017-05-08T12:50:32.996+02:00-
dc.date.issued2017-05-08T12:50:32.996+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/5906-
dc.descriptionCH₃O* on Pd-
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.titlePd-1311-
dc.typedataset-
dc.date.updated2017-05-08T10:50:34Z-
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

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Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/5906

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