Formaldehyde trapping by radical initiated reaction on hydrogenated boron nitride
Descripción del Articulo
We thank DGAPA, UNAM project IN101019, and CONACYT grant A1-S-9070 of the Call of Proposals for Basic Scientific Research 2017–2018 for partial financial support. G.C.S. thanks Cienciactiva for financial support through the Doctoral Scholarship Program in Peruvian Universities (contract number 218-2...
| Autores: | , , , , |
|---|---|
| Formato: | artículo |
| Fecha de Publicación: | 2019 |
| Institución: | Consejo Nacional de Ciencia Tecnología e Innovación |
| Repositorio: | CONCYTEC-Institucional |
| Lenguaje: | inglés |
| OAI Identifier: | oai:repositorio.concytec.gob.pe:20.500.12390/972 |
| Enlace del recurso: | https://hdl.handle.net/20.500.12390/972 https://doi.org/10.1016/j.apsusc.2019.04.001 |
| Nivel de acceso: | acceso abierto |
| Materia: | Spin density Formaldehyde Adsorption Radical initiated chain reaction https://purl.org/pe-repo/ocde/ford#2.05.01 |
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CONC |
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CONCYTEC-Institucional |
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4689 |
| dc.title.none.fl_str_mv |
Formaldehyde trapping by radical initiated reaction on hydrogenated boron nitride |
| title |
Formaldehyde trapping by radical initiated reaction on hydrogenated boron nitride |
| spellingShingle |
Formaldehyde trapping by radical initiated reaction on hydrogenated boron nitride Cuba-Supanta, G Spin density Formaldehyde Adsorption Radical initiated chain reaction https://purl.org/pe-repo/ocde/ford#2.05.01 |
| title_short |
Formaldehyde trapping by radical initiated reaction on hydrogenated boron nitride |
| title_full |
Formaldehyde trapping by radical initiated reaction on hydrogenated boron nitride |
| title_fullStr |
Formaldehyde trapping by radical initiated reaction on hydrogenated boron nitride |
| title_full_unstemmed |
Formaldehyde trapping by radical initiated reaction on hydrogenated boron nitride |
| title_sort |
Formaldehyde trapping by radical initiated reaction on hydrogenated boron nitride |
| author |
Cuba-Supanta, G |
| author_facet |
Cuba-Supanta, G Guerrero-Sanchez, J Rojas-Tapia, J Landauro, CV Takeuchi, N |
| author_role |
author |
| author2 |
Guerrero-Sanchez, J Rojas-Tapia, J Landauro, CV Takeuchi, N |
| author2_role |
author author author author |
| dc.contributor.author.fl_str_mv |
Cuba-Supanta, G Guerrero-Sanchez, J Rojas-Tapia, J Landauro, CV Takeuchi, N |
| dc.subject.none.fl_str_mv |
Spin density |
| topic |
Spin density Formaldehyde Adsorption Radical initiated chain reaction https://purl.org/pe-repo/ocde/ford#2.05.01 |
| dc.subject.es_PE.fl_str_mv |
Formaldehyde Adsorption Radical initiated chain reaction |
| dc.subject.ocde.none.fl_str_mv |
https://purl.org/pe-repo/ocde/ford#2.05.01 |
| description |
We thank DGAPA, UNAM project IN101019, and CONACYT grant A1-S-9070 of the Call of Proposals for Basic Scientific Research 2017–2018 for partial financial support. G.C.S. thanks Cienciactiva for financial support through the Doctoral Scholarship Program in Peruvian Universities (contract number 218-2014-FONDECYT). J.G.S thanks Aldo Rodriguez Guerrero for technical support. Calculations were performed in the DGCTIC-UNAM Supercomputing Center, project LANCAD-UNAM-DGTIC-051. |
| publishDate |
2019 |
| dc.date.accessioned.none.fl_str_mv |
2024-05-30T23:13:38Z |
| dc.date.available.none.fl_str_mv |
2024-05-30T23:13:38Z |
| dc.date.issued.fl_str_mv |
2019 |
| dc.type.none.fl_str_mv |
info:eu-repo/semantics/article |
| format |
article |
| dc.identifier.uri.none.fl_str_mv |
https://hdl.handle.net/20.500.12390/972 |
| dc.identifier.doi.none.fl_str_mv |
https://doi.org/10.1016/j.apsusc.2019.04.001 |
| dc.identifier.isi.none.fl_str_mv |
434005600012 |
| url |
https://hdl.handle.net/20.500.12390/972 https://doi.org/10.1016/j.apsusc.2019.04.001 |
| identifier_str_mv |
434005600012 |
| dc.language.iso.none.fl_str_mv |
eng |
| language |
eng |
| dc.relation.ispartof.none.fl_str_mv |
Applied Surface Science |
| dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess |
| eu_rights_str_mv |
openAccess |
| dc.publisher.none.fl_str_mv |
Elsevier Ltd |
| publisher.none.fl_str_mv |
Elsevier Ltd |
| dc.source.none.fl_str_mv |
reponame:CONCYTEC-Institucional instname:Consejo Nacional de Ciencia Tecnología e Innovación instacron:CONCYTEC |
| instname_str |
Consejo Nacional de Ciencia Tecnología e Innovación |
| instacron_str |
CONCYTEC |
| institution |
CONCYTEC |
| reponame_str |
CONCYTEC-Institucional |
| collection |
CONCYTEC-Institucional |
| repository.name.fl_str_mv |
Repositorio Institucional CONCYTEC |
| repository.mail.fl_str_mv |
repositorio@concytec.gob.pe |
| _version_ |
1844882998190669824 |
| spelling |
Publicationrp00836500rp02662600rp01371500rp00840500rp02663600Cuba-Supanta, GGuerrero-Sanchez, JRojas-Tapia, JLandauro, CVTakeuchi, N2024-05-30T23:13:38Z2024-05-30T23:13:38Z2019https://hdl.handle.net/20.500.12390/972https://doi.org/10.1016/j.apsusc.2019.04.001434005600012We thank DGAPA, UNAM project IN101019, and CONACYT grant A1-S-9070 of the Call of Proposals for Basic Scientific Research 2017–2018 for partial financial support. G.C.S. thanks Cienciactiva for financial support through the Doctoral Scholarship Program in Peruvian Universities (contract number 218-2014-FONDECYT). J.G.S thanks Aldo Rodriguez Guerrero for technical support. Calculations were performed in the DGCTIC-UNAM Supercomputing Center, project LANCAD-UNAM-DGTIC-051.Using density functional theory, we have studied the trapping of formaldehyde on hydrogenated boron nitride nanosheets. On the nitrogen terminated side, the formaldehyde molecule is physisorbed at a distance of ~3.1 Å on top of a N atom. A calculation of the adsorption energy, as function of vertical separation between the molecule and the substrate, shows that closer to the surface, there is a strong repulsion due to the electronegativity of the N and O atoms. On the other hand, the trapping of formaldehyde by the substrate on the boron terminated surface is very favorable. The reaction of a single molecule is described by calculating the minimum energy pathway. It begins with the formaldehyde molecule and the boron nitride substrate far away from each other. In the following state of the reaction, the molecule attaches to the boron side of the substrate, gaining a large amount of energy. Through this interaction, the double bond of the oxygen atom breaks down, turning the molecule into a highly reactive carbon centered radical. In the final state of the reaction, a neighbor hydrogen atom is abstracted. In this state, there is an additional energy gain of 0.06 eV. Once the stable molecule is formed by the abstraction of the hydrogen atom, a new dangling bond is created at a neighbor boron atom, which it may serve as a new site for the following molecule to attach. In this way, a chain reaction is possible. This self-propagating reaction is more viable for hydrogenated boron nitride than for graphane, opening an avenue to use hydrogenated h-BN in the indoor air pollution control. When there are two or more neighboring hydrogen vacancies in the substrate, the formaldehyde molecule prefers to attach forming Osingle bondB and Csingle bondB bonds with the substrate.Consejo Nacional de Ciencia, Tecnología e Innovación Tecnológica - ConcytecengElsevier LtdApplied Surface Scienceinfo:eu-repo/semantics/openAccessSpin densityFormaldehyde-1Adsorption-1Radical initiated chain reaction-1https://purl.org/pe-repo/ocde/ford#2.05.01-1Formaldehyde trapping by radical initiated reaction on hydrogenated boron nitrideinfo:eu-repo/semantics/articlereponame:CONCYTEC-Institucionalinstname:Consejo Nacional de Ciencia Tecnología e Innovacióninstacron:CONCYTEC#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#20.500.12390/972oai:repositorio.concytec.gob.pe:20.500.12390/9722024-05-30 15:23:23.38http://purl.org/coar/access_right/c_14cbinfo:eu-repo/semantics/closedAccessmetadata only accesshttps://repositorio.concytec.gob.peRepositorio Institucional CONCYTECrepositorio@concytec.gob.pe#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#<Publication xmlns="https://www.openaire.eu/cerif-profile/1.1/" id="8dc8e6b0-5d87-4006-a69e-e253c3a7c46a"> <Type xmlns="https://www.openaire.eu/cerif-profile/vocab/COAR_Publication_Types">http://purl.org/coar/resource_type/c_1843</Type> <Language>eng</Language> <Title>Formaldehyde trapping by radical initiated reaction on hydrogenated boron nitride</Title> <PublishedIn> <Publication> <Title>Applied Surface Science</Title> </Publication> </PublishedIn> <PublicationDate>2019</PublicationDate> <DOI>https://doi.org/10.1016/j.apsusc.2019.04.001</DOI> <ISI-Number>434005600012</ISI-Number> <Authors> <Author> <DisplayName>Cuba-Supanta, G</DisplayName> <Person id="rp00836" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Guerrero-Sanchez, J</DisplayName> <Person id="rp02662" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Rojas-Tapia, J</DisplayName> <Person id="rp01371" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Landauro, CV</DisplayName> <Person id="rp00840" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Takeuchi, N</DisplayName> <Person id="rp02663" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> </Authors> <Editors> </Editors> <Publishers> <Publisher> <DisplayName>Elsevier Ltd</DisplayName> <OrgUnit /> </Publisher> </Publishers> <Keyword>Spin density</Keyword> <Keyword>Formaldehyde</Keyword> <Keyword>Adsorption</Keyword> <Keyword>Radical initiated chain reaction</Keyword> <Abstract>Using density functional theory, we have studied the trapping of formaldehyde on hydrogenated boron nitride nanosheets. On the nitrogen terminated side, the formaldehyde molecule is physisorbed at a distance of ~3.1 Å on top of a N atom. A calculation of the adsorption energy, as function of vertical separation between the molecule and the substrate, shows that closer to the surface, there is a strong repulsion due to the electronegativity of the N and O atoms. On the other hand, the trapping of formaldehyde by the substrate on the boron terminated surface is very favorable. The reaction of a single molecule is described by calculating the minimum energy pathway. It begins with the formaldehyde molecule and the boron nitride substrate far away from each other. In the following state of the reaction, the molecule attaches to the boron side of the substrate, gaining a large amount of energy. Through this interaction, the double bond of the oxygen atom breaks down, turning the molecule into a highly reactive carbon centered radical. In the final state of the reaction, a neighbor hydrogen atom is abstracted. In this state, there is an additional energy gain of 0.06 eV. Once the stable molecule is formed by the abstraction of the hydrogen atom, a new dangling bond is created at a neighbor boron atom, which it may serve as a new site for the following molecule to attach. In this way, a chain reaction is possible. This self-propagating reaction is more viable for hydrogenated boron nitride than for graphane, opening an avenue to use hydrogenated h-BN in the indoor air pollution control. When there are two or more neighboring hydrogen vacancies in the substrate, the formaldehyde molecule prefers to attach forming Osingle bondB and Csingle bondB bonds with the substrate.</Abstract> <Access xmlns="http://purl.org/coar/access_right" > </Access> </Publication> -1 |
| score |
13.394457 |
Nota importante:
La información contenida en este registro es de entera responsabilidad de la institución que gestiona el repositorio institucional donde esta contenido este documento o set de datos. El CONCYTEC no se hace responsable por los contenidos (publicaciones y/o datos) accesibles a través del Repositorio Nacional Digital de Ciencia, Tecnología e Innovación de Acceso Abierto (ALICIA).
La información contenida en este registro es de entera responsabilidad de la institución que gestiona el repositorio institucional donde esta contenido este documento o set de datos. El CONCYTEC no se hace responsable por los contenidos (publicaciones y/o datos) accesibles a través del Repositorio Nacional Digital de Ciencia, Tecnología e Innovación de Acceso Abierto (ALICIA).
