Elementary reactive processes of nitrogen and hydrogen on metal surfaces: A theoretical study

Doctoral Thesis submitted in accordance with the requirements of the University of the Basque Country for the Degree of Doctor in Physics by Mohamed Ahmed Nosir in Centro de Física de Materiales (Centro Mixto CSIC-UPV/EHU).

Detalles Bibliográficos
Autor: Nosir, M. A.
Tipo de recurso: tesis doctoral
Estado:Versión publicada
Fecha de publicación:2016
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/180201
Acceso en línea:http://hdl.handle.net/10261/180201
Access Level:acceso abierto
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spelling Elementary reactive processes of nitrogen and hydrogen on metal surfaces: A theoretical studyNosir, M. A.Doctoral Thesis submitted in accordance with the requirements of the University of the Basque Country for the Degree of Doctor in Physics by Mohamed Ahmed Nosir in Centro de Física de Materiales (Centro Mixto CSIC-UPV/EHU).We present a theoretical study of elementary reaction take place at solid surfaces. Calculations based on density functional theory (DFT) were performed to obtain the minimum energy structure of the Fe(111) surface as well as the use of first-principle calculations to describe the interaction of N and N2 with the Fe(111) surface. The most difficult part of this task is to codify into a single function, namely, the potential energy surface (PES), the full energy landscape of the system. Finally, we performed classical trajectory calculations in order to study the dissociative and non-dissociative adsorption mechanisms of N2 on the Fe(111) surface. The final analysis of these calculations allow us to understand the dynamics of the different reaction channels of nitrogen on the most reactive iron face Fe(111).A complementary point of the work is the study of the isotope substitutions of hydrogen in the Eley-Rideal recombination mechanisms on the H(D,T) pre-covered tungsten surfaces W(110) and W(100). The recombination of atoms with other atoms already adsorbed at the surface is another physico-chemical process of great interest. The theoretical description is in this case more involved due to the large surface areas required to properly describe the dynamics. We think that it is relevant to include the study in this thesis in order to give an example of other elementary reactive processes that may occur at metal surfaces.Peer reviewedCSIC-UPV - Centro de Física de Materiales (CFM)Díez Muiño, RicardoConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]201920192016info:eu-repo/semantics/doctoralThesishttp://purl.org/coar/resource_type/c_db06Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/180201reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)InglésSíinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1802012026-05-22T06:33:51Z
dc.title.none.fl_str_mv Elementary reactive processes of nitrogen and hydrogen on metal surfaces: A theoretical study
title Elementary reactive processes of nitrogen and hydrogen on metal surfaces: A theoretical study
spellingShingle Elementary reactive processes of nitrogen and hydrogen on metal surfaces: A theoretical study
Nosir, M. A.
title_short Elementary reactive processes of nitrogen and hydrogen on metal surfaces: A theoretical study
title_full Elementary reactive processes of nitrogen and hydrogen on metal surfaces: A theoretical study
title_fullStr Elementary reactive processes of nitrogen and hydrogen on metal surfaces: A theoretical study
title_full_unstemmed Elementary reactive processes of nitrogen and hydrogen on metal surfaces: A theoretical study
title_sort Elementary reactive processes of nitrogen and hydrogen on metal surfaces: A theoretical study
dc.creator.none.fl_str_mv Nosir, M. A.
author Nosir, M. A.
author_facet Nosir, M. A.
author_role author
dc.contributor.none.fl_str_mv Díez Muiño, Ricardo
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
description Doctoral Thesis submitted in accordance with the requirements of the University of the Basque Country for the Degree of Doctor in Physics by Mohamed Ahmed Nosir in Centro de Física de Materiales (Centro Mixto CSIC-UPV/EHU).
publishDate 2016
dc.date.none.fl_str_mv 2016
2019
2019
dc.type.none.fl_str_mv info:eu-repo/semantics/doctoralThesis
http://purl.org/coar/resource_type/c_db06
Publisher's version
info:eu-repo/semantics/publishedVersion
format doctoralThesis
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/180201
url http://hdl.handle.net/10261/180201
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv CSIC-UPV - Centro de Física de Materiales (CFM)
publisher.none.fl_str_mv CSIC-UPV - Centro de Física de Materiales (CFM)
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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