Mechanism of hydrogen production via water splitting on 3C-SiC's different surfaces: A first-principles study

The reaction mechanism of producing hydrogen via water splitting on the different surfaces of cubic silicon carbide (3C-SiC), the adsorption energy and the activation energy have been studied here by using density functional theory. The results indicated that the adsorption behavior of water molecul...

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Detalles Bibliográficos
Autores: Du, J., Wen, B., Melnik, R.
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2014
País:España
Institución:Basque Center for Applied Mathematics (BCAM)
Repositorio:BIRD. BCAM's Institutional Repository Data
OAI Identifier:oai:bird.bcamath.org:20.500.11824/148
Acceso en línea:http://hdl.handle.net/20.500.11824/148
Access Level:acceso abierto
Palabra clave:First-principles calculation
First-principles study
Reaction mechanism
Water splitting
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spelling Mechanism of hydrogen production via water splitting on 3C-SiC's different surfaces: A first-principles studyDu, J.Wen, B.Melnik, R.First-principles calculationFirst-principles studyReaction mechanismWater splittingThe reaction mechanism of producing hydrogen via water splitting on the different surfaces of cubic silicon carbide (3C-SiC), the adsorption energy and the activation energy have been studied here by using density functional theory. The results indicated that the adsorption behavior of water molecule could take place on 3C-SiC's different surfaces and it leads to the surface reconstruction. Besides, the water splitting reaction is found to be a thermally activated process, and the first hydrogen atom is easier decomposing from the adsorbed water molecule than the second one for most of the 3C-SiC surfaces. Furthermore, the water molecule that splitting on 3C-SiC (1 1 1) surface requires relatively small activation energy by contrast with other surfaces. Photon excitation is considered to be essential for the overall water splitting reaction to proceed further.201620162014info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttp://hdl.handle.net/20.500.11824/148reponame:BIRD. BCAM's Institutional Repository Datainstname:Basque Center for Applied Mathematics (BCAM)Ingléshttp://www.sciencedirect.com/science/article/pii/S0927025614005606Reconocimiento-NoComercial-CompartirIgual 3.0 Españahttp://creativecommons.org/licenses/by-nc-sa/3.0/es/info:eu-repo/semantics/openAccessoai:bird.bcamath.org:20.500.11824/1482026-06-19T12:47:47Z
dc.title.none.fl_str_mv Mechanism of hydrogen production via water splitting on 3C-SiC's different surfaces: A first-principles study
title Mechanism of hydrogen production via water splitting on 3C-SiC's different surfaces: A first-principles study
spellingShingle Mechanism of hydrogen production via water splitting on 3C-SiC's different surfaces: A first-principles study
Du, J.
First-principles calculation
First-principles study
Reaction mechanism
Water splitting
title_short Mechanism of hydrogen production via water splitting on 3C-SiC's different surfaces: A first-principles study
title_full Mechanism of hydrogen production via water splitting on 3C-SiC's different surfaces: A first-principles study
title_fullStr Mechanism of hydrogen production via water splitting on 3C-SiC's different surfaces: A first-principles study
title_full_unstemmed Mechanism of hydrogen production via water splitting on 3C-SiC's different surfaces: A first-principles study
title_sort Mechanism of hydrogen production via water splitting on 3C-SiC's different surfaces: A first-principles study
dc.creator.none.fl_str_mv Du, J.
Wen, B.
Melnik, R.
author Du, J.
author_facet Du, J.
Wen, B.
Melnik, R.
author_role author
author2 Wen, B.
Melnik, R.
author2_role author
author
dc.subject.none.fl_str_mv First-principles calculation
First-principles study
Reaction mechanism
Water splitting
topic First-principles calculation
First-principles study
Reaction mechanism
Water splitting
description The reaction mechanism of producing hydrogen via water splitting on the different surfaces of cubic silicon carbide (3C-SiC), the adsorption energy and the activation energy have been studied here by using density functional theory. The results indicated that the adsorption behavior of water molecule could take place on 3C-SiC's different surfaces and it leads to the surface reconstruction. Besides, the water splitting reaction is found to be a thermally activated process, and the first hydrogen atom is easier decomposing from the adsorbed water molecule than the second one for most of the 3C-SiC surfaces. Furthermore, the water molecule that splitting on 3C-SiC (1 1 1) surface requires relatively small activation energy by contrast with other surfaces. Photon excitation is considered to be essential for the overall water splitting reaction to proceed further.
publishDate 2014
dc.date.none.fl_str_mv 2014
2016
2016
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/20.500.11824/148
url http://hdl.handle.net/20.500.11824/148
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv http://www.sciencedirect.com/science/article/pii/S0927025614005606
dc.rights.none.fl_str_mv Reconocimiento-NoComercial-CompartirIgual 3.0 España
http://creativecommons.org/licenses/by-nc-sa/3.0/es/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Reconocimiento-NoComercial-CompartirIgual 3.0 España
http://creativecommons.org/licenses/by-nc-sa/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:BIRD. BCAM's Institutional Repository Data
instname:Basque Center for Applied Mathematics (BCAM)
instname_str Basque Center for Applied Mathematics (BCAM)
reponame_str BIRD. BCAM's Institutional Repository Data
collection BIRD. BCAM's Institutional Repository Data
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repository.mail.fl_str_mv
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