First-principles study of NOx and SO2 adsorption onto SnO2(110) and SnO2 nanoparticles

Màster en Nanociència i Nanotecnologia, Facultat de Física, Universitat de Barcelona, Curs: 2006-2007 Tutor: Albert Cirera Hernández

Bibliographic Details
Author: Prades García, Juan Daniel
Format: master thesis
Publication Date:2007
Country:España
Institution:Universidad de Barcelona
Repository:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/133108
Online Access:https://hdl.handle.net/2445/133108
Access Level:Open access
Keyword:Nanopartícules
Treballs de fi de màster
Nanoparticles
Master's theses
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spelling First-principles study of NOx and SO2 adsorption onto SnO2(110) and SnO2 nanoparticlesPrades García, Juan DanielNanopartículesTreballs de fi de màsterNanoparticlesMaster's thesesMàster en Nanociència i Nanotecnologia, Facultat de Física, Universitat de Barcelona, Curs: 2006-2007 Tutor: Albert Cirera HernándezAn ab initio study of the adsorption of NOx and SO2 onto SnO2(110) surfaces is presented and related to gas-sensing applications. Using first-principles calculations (DFT-GGA approximation) the most relevant NO and NO2 adsorptions are analyzed by estimating their adsorption energies and charge transfers. The resulting values are compared with experimental desorption temperatures for NO and NO2. The adsorption of the poisoning agent SO2 is also analyzed. Optimum SnO2 working temperatures for minimum SO2 poisoning in NO2 sensing applications are discussed from the perspective of adsorption. In all cases, we observe that the surface reduction state has noticeable consequences on adsorption strength. We also present an ab initio thermodynamics study to analyze the stability of several surface reduction configurations with respect to the ambient oxygen partial pressure and the temperature of the material. Finally, the interaction of NO2 with spherical SnO2 nanoparticles smaller than 2nm is considered.Cirera Hernández, Albert2007info:eu-repo/semantics/masterThesisapplication/pdfhttps://hdl.handle.net/2445/133108Màster Oficial - Nanociència i Nanotecnologiareponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaIngléscc-by-nc-nd (c) Prades García, Juan Daniel, 2007http://creativecommons.org/licenses/by-nc-nd/3.0/es/info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1331082026-05-27T06:46:51Z
dc.title.none.fl_str_mv First-principles study of NOx and SO2 adsorption onto SnO2(110) and SnO2 nanoparticles
title First-principles study of NOx and SO2 adsorption onto SnO2(110) and SnO2 nanoparticles
spellingShingle First-principles study of NOx and SO2 adsorption onto SnO2(110) and SnO2 nanoparticles
Prades García, Juan Daniel
Nanopartícules
Treballs de fi de màster
Nanoparticles
Master's theses
title_short First-principles study of NOx and SO2 adsorption onto SnO2(110) and SnO2 nanoparticles
title_full First-principles study of NOx and SO2 adsorption onto SnO2(110) and SnO2 nanoparticles
title_fullStr First-principles study of NOx and SO2 adsorption onto SnO2(110) and SnO2 nanoparticles
title_full_unstemmed First-principles study of NOx and SO2 adsorption onto SnO2(110) and SnO2 nanoparticles
title_sort First-principles study of NOx and SO2 adsorption onto SnO2(110) and SnO2 nanoparticles
dc.creator.none.fl_str_mv Prades García, Juan Daniel
author Prades García, Juan Daniel
author_facet Prades García, Juan Daniel
author_role author
dc.contributor.none.fl_str_mv Cirera Hernández, Albert
dc.subject.none.fl_str_mv Nanopartícules
Treballs de fi de màster
Nanoparticles
Master's theses
topic Nanopartícules
Treballs de fi de màster
Nanoparticles
Master's theses
description Màster en Nanociència i Nanotecnologia, Facultat de Física, Universitat de Barcelona, Curs: 2006-2007 Tutor: Albert Cirera Hernández
publishDate 2007
dc.date.none.fl_str_mv 2007
dc.type.none.fl_str_mv info:eu-repo/semantics/masterThesis
format masterThesis
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/133108
url https://hdl.handle.net/2445/133108
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.rights.none.fl_str_mv cc-by-nc-nd (c) Prades García, Juan Daniel, 2007
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by-nc-nd (c) Prades García, Juan Daniel, 2007
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv Màster Oficial - Nanociència i Nanotecnologia
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869411742483742720
score 15,301603

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