Role of Ethanolamine on the Stability of a Sol-Gel ZnO Ink

This work presents a detailed structural and chemical characterization of the system formed by zinc acetate dihydrate (ZAD) and ethanolamine (EA) with methoxyethanol (ME), in order to describe its stability. The origin of the mixture degradation during storage at room conditions is analyzed. Complem...

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Detalles Bibliográficos
Autores: Gómez Núñez, Alberto, Alonso Gil, Santiago, López, Concepción, Roura Grabulosa, Pere, Vilà, Anna
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2017
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:10256/15929
Acceso en línea:http://hdl.handle.net/10256/15929
Access Level:acceso abierto
Palabra clave:Funcional de densitat, Teoria del
Density functionals
Etanolamines
Ethanolamines DEM
Materials nanoestructurats
Nanostructured materials
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spelling Role of Ethanolamine on the Stability of a Sol-Gel ZnO InkGómez Núñez, AlbertoAlonso Gil, SantiagoLópez, ConcepciónRoura Grabulosa, PereVilà, AnnaFuncional de densitat, Teoria delDensity functionalsEtanolaminesEthanolamines DEMMaterials nanoestructuratsNanostructured materialsThis work presents a detailed structural and chemical characterization of the system formed by zinc acetate dihydrate (ZAD) and ethanolamine (EA) with methoxyethanol (ME), in order to describe its stability. The origin of the mixture degradation during storage at room conditions is analyzed. Complementary computational (or theoretical) DFT calculations on the precursor formed in this reaction in ME and those of EA (free or in the same solvent) and in the presence or absence of CO2, light, or both simultaneously are also reported in order to clarify the relative weight of these factors in the degradation process. In all cases, the models were tested as potential energy minimum, and their photoabsorption spectra were simulated. The calculations show that the monomeric species formed in this process tend to assemble into dimers, which are more photosensitive and reactive than the monomer. Our results explain the experimental observations and provide a better understanding of the role played by EA, ME, and CO2in the formation of ZnO and, consequently, allow for the optimization of the technological processes used to prepare these filmsAmerican Chemical Society (ACS)2017info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionpeer-reviewedapplication/pdfhttp://hdl.handle.net/10256/15929http://hdl.handle.net/10256/15929© Journal of Physical Chemistry C, 2017, vol. 121, núm. 42, p. 23839-23846Articles publicats (D-F)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpcc.7b09935info:eu-repo/semantics/altIdentifier/issn/1932-7447info:eu-repo/semantics/altIdentifier/eissn/1932-7455Tots els drets reservatsinfo:eu-repo/semantics/openAccessoai:recercat.cat:10256/159292026-05-29T05:05:01Z
dc.title.none.fl_str_mv Role of Ethanolamine on the Stability of a Sol-Gel ZnO Ink
title Role of Ethanolamine on the Stability of a Sol-Gel ZnO Ink
spellingShingle Role of Ethanolamine on the Stability of a Sol-Gel ZnO Ink
Gómez Núñez, Alberto
Funcional de densitat, Teoria del
Density functionals
Etanolamines
Ethanolamines DEM
Materials nanoestructurats
Nanostructured materials
title_short Role of Ethanolamine on the Stability of a Sol-Gel ZnO Ink
title_full Role of Ethanolamine on the Stability of a Sol-Gel ZnO Ink
title_fullStr Role of Ethanolamine on the Stability of a Sol-Gel ZnO Ink
title_full_unstemmed Role of Ethanolamine on the Stability of a Sol-Gel ZnO Ink
title_sort Role of Ethanolamine on the Stability of a Sol-Gel ZnO Ink
dc.creator.none.fl_str_mv Gómez Núñez, Alberto
Alonso Gil, Santiago
López, Concepción
Roura Grabulosa, Pere
Vilà, Anna
author Gómez Núñez, Alberto
author_facet Gómez Núñez, Alberto
Alonso Gil, Santiago
López, Concepción
Roura Grabulosa, Pere
Vilà, Anna
author_role author
author2 Alonso Gil, Santiago
López, Concepción
Roura Grabulosa, Pere
Vilà, Anna
author2_role author
author
author
author
dc.subject.none.fl_str_mv Funcional de densitat, Teoria del
Density functionals
Etanolamines
Ethanolamines DEM
Materials nanoestructurats
Nanostructured materials
topic Funcional de densitat, Teoria del
Density functionals
Etanolamines
Ethanolamines DEM
Materials nanoestructurats
Nanostructured materials
description This work presents a detailed structural and chemical characterization of the system formed by zinc acetate dihydrate (ZAD) and ethanolamine (EA) with methoxyethanol (ME), in order to describe its stability. The origin of the mixture degradation during storage at room conditions is analyzed. Complementary computational (or theoretical) DFT calculations on the precursor formed in this reaction in ME and those of EA (free or in the same solvent) and in the presence or absence of CO2, light, or both simultaneously are also reported in order to clarify the relative weight of these factors in the degradation process. In all cases, the models were tested as potential energy minimum, and their photoabsorption spectra were simulated. The calculations show that the monomeric species formed in this process tend to assemble into dimers, which are more photosensitive and reactive than the monomer. Our results explain the experimental observations and provide a better understanding of the role played by EA, ME, and CO2in the formation of ZnO and, consequently, allow for the optimization of the technological processes used to prepare these films
publishDate 2017
dc.date.none.fl_str_mv 2017
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
peer-reviewed
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/15929
http://hdl.handle.net/10256/15929
url http://hdl.handle.net/10256/15929
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpcc.7b09935
info:eu-repo/semantics/altIdentifier/issn/1932-7447
info:eu-repo/semantics/altIdentifier/eissn/1932-7455
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society (ACS)
publisher.none.fl_str_mv American Chemical Society (ACS)
dc.source.none.fl_str_mv © Journal of Physical Chemistry C, 2017, vol. 121, núm. 42, p. 23839-23846
Articles publicats (D-F)
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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