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

The large-scale production of hydrogen from biomass under industrial conditions is fundamental for a sustainable future. Here we present a multiscale study of the available reforming technologies based on a density functional theory open database that allows the formulation of linear scaling relatio...

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Detalles Bibliográficos
Autores: Li, Qiang, García-Muelas, Rodrigo, López, Núria
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2018
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2072/359785
Acceso en línea:http://hdl.handle.net/2072/359785
https://doi.org/10.1038/s41467-018-02884-y
Access Level:acceso abierto
Palabra clave:54
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spelling Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory databaseLi, QiangGarcía-Muelas, RodrigoLópez, Núria54The large-scale production of hydrogen from biomass under industrial conditions is fundamental for a sustainable future. Here we present a multiscale study of the available reforming technologies based on a density functional theory open database that allows the formulation of linear scaling relationships and microkinetics. The database fulfills the FAIR criteria: findability, accessibility, interoperability and reusability. Moreover, it contains more than 1000 transition states for the decomposition of C2 alcohols on close-packed Cu, Ru, Pd, and Pt surfaces. The microkinetic results for activity, selectivity toward H2, and stability can be directly mapped to experiments, and the catalytic performance is controlled by various types of poisoning. Linear scaling relationships provide valid quantitative results that allow the extrapolation to larger compounds like glycerol. Our database presents a robust roadmap to investigate the complexity of biomass transformations through the use of small fragments as surrogates when investigated under different reaction conditions.2018info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersion526 p.application/pdfhttp://hdl.handle.net/2072/359785https://doi.org/10.1038/s41467-018-02884-yRECERCAT (Dipòsit de la Recerca de Catalunya)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglés258406info:eu-repo/grantAgreement/EC/FP7/680900L'accés als continguts d'aquest document queda condicionat a l'acceptació de les condicions d'ús establertes per la següent llicència Creative Commons:http://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:recercat.cat:2072/3597852026-05-29T05:05:01Z
dc.title.none.fl_str_mv Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database
title Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database
spellingShingle Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database
Li, Qiang
54
title_short Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database
title_full Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database
title_fullStr Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database
title_full_unstemmed Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database
title_sort Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database
dc.creator.none.fl_str_mv Li, Qiang
García-Muelas, Rodrigo
López, Núria
author Li, Qiang
author_facet Li, Qiang
García-Muelas, Rodrigo
López, Núria
author_role author
author2 García-Muelas, Rodrigo
López, Núria
author2_role author
author
dc.subject.none.fl_str_mv 54
topic 54
description The large-scale production of hydrogen from biomass under industrial conditions is fundamental for a sustainable future. Here we present a multiscale study of the available reforming technologies based on a density functional theory open database that allows the formulation of linear scaling relationships and microkinetics. The database fulfills the FAIR criteria: findability, accessibility, interoperability and reusability. Moreover, it contains more than 1000 transition states for the decomposition of C2 alcohols on close-packed Cu, Ru, Pd, and Pt surfaces. The microkinetic results for activity, selectivity toward H2, and stability can be directly mapped to experiments, and the catalytic performance is controlled by various types of poisoning. Linear scaling relationships provide valid quantitative results that allow the extrapolation to larger compounds like glycerol. Our database presents a robust roadmap to investigate the complexity of biomass transformations through the use of small fragments as surrogates when investigated under different reaction conditions.
publishDate 2018
dc.date.none.fl_str_mv 2018
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/2072/359785
https://doi.org/10.1038/s41467-018-02884-y
url http://hdl.handle.net/2072/359785
https://doi.org/10.1038/s41467-018-02884-y
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv 258406
info:eu-repo/grantAgreement/EC/FP7/680900
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 526 p.
application/pdf
dc.source.none.fl_str_mv RECERCAT (Dipòsit de la Recerca de Catalunya)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
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repository.mail.fl_str_mv
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