Turning chemistry into information for heterogeneous catalysis

The growing generation of data and their wide availability has led to the development of tools to produce, analyze, and store this information. Computational chemistry studies, especially catalytic applications, often yield a vast amount of chemical information that can be analyzed and stored using...

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Detalhes bibliográficos
Autores: Pablo-García, Sergio, Álvarez-Moreno, Moises, López, Núria
Formato: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2020
País:España
Recursos: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:2072/450537
Acesso em linha:http://hdl.handle.net/2072/450537
https://doi.org/10.1002/qua.26382
Access Level:acceso abierto
Palavra-chave:54
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spelling Turning chemistry into information for heterogeneous catalysisPablo-García, SergioÁlvarez-Moreno, MoisesLópez, Núria54The growing generation of data and their wide availability has led to the development of tools to produce, analyze, and store this information. Computational chemistry studies, especially catalytic applications, often yield a vast amount of chemical information that can be analyzed and stored using these tools. In this manuscript, we present a framework that automatically performs a fully automated procedure consisting of the transfer of an adsorbate from a known metal slab to a new metal slab with similar packing. Our method generates the new geometry and also performs the required calculations and analysis to finally upload the processed data to an online database (ioChem-BD). Two different implementations have been built, one to relocate minimum energy point structures and the second to transfer transition states. Our framework shows good performance for the minimum point location and a decent performance for the transition state identification. Most of the failures occurred during the transition state searches and needed additional steps to fully complete the process. Further improvements of our framework are required to increase the performance of both implementations. These results point to the avoidhuman path as a feasible solution for studies on very large systems that require a significant amount of human resources and, in consequence, are prone to human errors.2020info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersion26382 p.application/pdfhttp://hdl.handle.net/2072/450537https://doi.org/10.1002/qua.26382RECERCAT (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)InglésRTI2018-101394-B-I00L'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:2072/4505372026-05-29T05:05:01Z
dc.title.none.fl_str_mv Turning chemistry into information for heterogeneous catalysis
title Turning chemistry into information for heterogeneous catalysis
spellingShingle Turning chemistry into information for heterogeneous catalysis
Pablo-García, Sergio
54
title_short Turning chemistry into information for heterogeneous catalysis
title_full Turning chemistry into information for heterogeneous catalysis
title_fullStr Turning chemistry into information for heterogeneous catalysis
title_full_unstemmed Turning chemistry into information for heterogeneous catalysis
title_sort Turning chemistry into information for heterogeneous catalysis
dc.creator.none.fl_str_mv Pablo-García, Sergio
Álvarez-Moreno, Moises
López, Núria
author Pablo-García, Sergio
author_facet Pablo-García, Sergio
Álvarez-Moreno, Moises
López, Núria
author_role author
author2 Álvarez-Moreno, Moises
López, Núria
author2_role author
author
dc.subject.none.fl_str_mv 54
topic 54
description The growing generation of data and their wide availability has led to the development of tools to produce, analyze, and store this information. Computational chemistry studies, especially catalytic applications, often yield a vast amount of chemical information that can be analyzed and stored using these tools. In this manuscript, we present a framework that automatically performs a fully automated procedure consisting of the transfer of an adsorbate from a known metal slab to a new metal slab with similar packing. Our method generates the new geometry and also performs the required calculations and analysis to finally upload the processed data to an online database (ioChem-BD). Two different implementations have been built, one to relocate minimum energy point structures and the second to transfer transition states. Our framework shows good performance for the minimum point location and a decent performance for the transition state identification. Most of the failures occurred during the transition state searches and needed additional steps to fully complete the process. Further improvements of our framework are required to increase the performance of both implementations. These results point to the avoidhuman path as a feasible solution for studies on very large systems that require a significant amount of human resources and, in consequence, are prone to human errors.
publishDate 2020
dc.date.none.fl_str_mv 2020
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/2072/450537
https://doi.org/10.1002/qua.26382
url http://hdl.handle.net/2072/450537
https://doi.org/10.1002/qua.26382
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv RTI2018-101394-B-I00
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 26382 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
repository.name.fl_str_mv
repository.mail.fl_str_mv
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