Selective catalytic reduction of nitrogen oxide by ammonia over Cu/SAPO-11: a theoretical study

Quantum chemistry calculations were carried out using the ONIOM2 methodology at two diferent levels of calculation,B3LYP for the high level and UFF for the low level. These calculations were performed on Cu/SAPO-11, NO–Cu/SAPO-11,NH3–Cu/SAPO-11 and NO+NH3–Cu/SAPO-11 to investigate the reaction pathw...

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Detalles Bibliográficos
Autores: Griffe, Beulah, Brito, Joaquín Luis, Sierraalta, Aníbal
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2020
País:Ecuador
Institución:Universidad Regional Amazónica
Repositorio:Repositorio Universidad Regional Amazónica
OAI Identifier:oai:repositorio.ikiam.edu.ec:RD_IKIAM/423
Acceso en línea:https://doi.org/10.1007/s42452-020-3079-3
http://repositorio.ikiam.edu.ec/jspui/handle/RD_IKIAM/423
Access Level:acceso abierto
Palabra clave:ONIOM
Theoretical calculations
Computational catalysis
Cu-clusters
Cu/SAPO
NH3-SCR
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spelling Selective catalytic reduction of nitrogen oxide by ammonia over Cu/SAPO-11: a theoretical studyGriffe, BeulahBrito, Joaquín LuisSierraalta, AníbalONIOMTheoretical calculationsComputational catalysisCu-clustersCu/SAPONH3-SCRQuantum chemistry calculations were carried out using the ONIOM2 methodology at two diferent levels of calculation,B3LYP for the high level and UFF for the low level. These calculations were performed on Cu/SAPO-11, NO–Cu/SAPO-11,NH3–Cu/SAPO-11 and NO+NH3–Cu/SAPO-11 to investigate the reaction pathway of the selective catalytic reduction of nitrogen oxides by ammonia in the presence of Cu/SAPO-11. NH2NO is formed, and then is decomposed into N2 and H2O over Cu/SAPO-11 for the catalytic reduction of NO in two steps. The adsorption energy ΔEads of NO, NH3 on Cu/SAPO-11 and the change of energy of the reduction reaction are presented. The energy profle of the formation of NH2NO–Cu/ SAPO-H key intermediate is shown. Some relevant charges and bond indexes were calculated. On adsorbing NH3 or NO on Cu/SAPO-11 there is charge transfer to the aggregates. Vibrational frequencies of adsorbed NH3, NO and of NH2NO– Cu/SAPO-11cluster are reported. The importance of adsorbing NH3 previously to the reduction of NO is emphasizedScopus2021-02-24T21:17:16Z2021-02-24T21:17:16Z2020info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfGriffe, B., Brito, J.L. & Sierraalta, A. Selective catalytic reduction of nitrogen oxide by ammonia over Cu/SAPO-11: a theoretical study. SN Appl. Sci. 2, 1302 (2020). https://doi.org/10.1007/s42452-020-3079-3https://doi.org/10.1007/s42452-020-3079-3http://repositorio.ikiam.edu.ec/jspui/handle/RD_IKIAM/423enPRODUCCIÒN CIENTÍFICA - ARTÍCULO CIENTÍFICO;A-IKIAM-000231Atribución-NoComercial-SinDerivadas 3.0 Estados Unidos de Américahttp://creativecommons.org/licenses/by-nc-nd/3.0/us/info:eu-repo/semantics/openAccessreponame:Repositorio Universidad Regional Amazónicainstname:Universidad Regional Amazónicainstacron:IKIAM2022-06-04T08:07:12Zoai:repositorio.ikiam.edu.ec:RD_IKIAM/423Institucionalhttps://repositorio.ikiam.edu.ec/Universidad públicahttps://www.ikiam.edu.ec/https://repositorio.ikiam.edu.ec/oaiEcuador...opendoar:02022-06-04T08:07:12falseInstitucionalhttps://repositorio.ikiam.edu.ec/Universidad públicahttps://www.ikiam.edu.ec/https://repositorio.ikiam.edu.ec/oai.Ecuador...opendoar:02022-06-04T08:07:12Repositorio Universidad Regional Amazónica - Universidad Regional Amazónicafalse
dc.title.none.fl_str_mv Selective catalytic reduction of nitrogen oxide by ammonia over Cu/SAPO-11: a theoretical study
title Selective catalytic reduction of nitrogen oxide by ammonia over Cu/SAPO-11: a theoretical study
spellingShingle Selective catalytic reduction of nitrogen oxide by ammonia over Cu/SAPO-11: a theoretical study
Griffe, Beulah
ONIOM
Theoretical calculations
Computational catalysis
Cu-clusters
Cu/SAPO
NH3-SCR
title_short Selective catalytic reduction of nitrogen oxide by ammonia over Cu/SAPO-11: a theoretical study
title_full Selective catalytic reduction of nitrogen oxide by ammonia over Cu/SAPO-11: a theoretical study
title_fullStr Selective catalytic reduction of nitrogen oxide by ammonia over Cu/SAPO-11: a theoretical study
title_full_unstemmed Selective catalytic reduction of nitrogen oxide by ammonia over Cu/SAPO-11: a theoretical study
title_sort Selective catalytic reduction of nitrogen oxide by ammonia over Cu/SAPO-11: a theoretical study
dc.creator.none.fl_str_mv Griffe, Beulah
Brito, Joaquín Luis
Sierraalta, Aníbal
author Griffe, Beulah
author_facet Griffe, Beulah
Brito, Joaquín Luis
Sierraalta, Aníbal
author_role author
author2 Brito, Joaquín Luis
Sierraalta, Aníbal
author2_role author
author
dc.subject.none.fl_str_mv ONIOM
Theoretical calculations
Computational catalysis
Cu-clusters
Cu/SAPO
NH3-SCR
topic ONIOM
Theoretical calculations
Computational catalysis
Cu-clusters
Cu/SAPO
NH3-SCR
description Quantum chemistry calculations were carried out using the ONIOM2 methodology at two diferent levels of calculation,B3LYP for the high level and UFF for the low level. These calculations were performed on Cu/SAPO-11, NO–Cu/SAPO-11,NH3–Cu/SAPO-11 and NO+NH3–Cu/SAPO-11 to investigate the reaction pathway of the selective catalytic reduction of nitrogen oxides by ammonia in the presence of Cu/SAPO-11. NH2NO is formed, and then is decomposed into N2 and H2O over Cu/SAPO-11 for the catalytic reduction of NO in two steps. The adsorption energy ΔEads of NO, NH3 on Cu/SAPO-11 and the change of energy of the reduction reaction are presented. The energy profle of the formation of NH2NO–Cu/ SAPO-H key intermediate is shown. Some relevant charges and bond indexes were calculated. On adsorbing NH3 or NO on Cu/SAPO-11 there is charge transfer to the aggregates. Vibrational frequencies of adsorbed NH3, NO and of NH2NO– Cu/SAPO-11cluster are reported. The importance of adsorbing NH3 previously to the reduction of NO is emphasized
publishDate 2020
dc.date.none.fl_str_mv 2020
2021-02-24T21:17:16Z
2021-02-24T21:17:16Z
dc.type.none.fl_str_mv info:eu-repo/semantics/publishedVersion
info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv Griffe, B., Brito, J.L. & Sierraalta, A. Selective catalytic reduction of nitrogen oxide by ammonia over Cu/SAPO-11: a theoretical study. SN Appl. Sci. 2, 1302 (2020). https://doi.org/10.1007/s42452-020-3079-3
https://doi.org/10.1007/s42452-020-3079-3
http://repositorio.ikiam.edu.ec/jspui/handle/RD_IKIAM/423
identifier_str_mv Griffe, B., Brito, J.L. & Sierraalta, A. Selective catalytic reduction of nitrogen oxide by ammonia over Cu/SAPO-11: a theoretical study. SN Appl. Sci. 2, 1302 (2020). https://doi.org/10.1007/s42452-020-3079-3
url https://doi.org/10.1007/s42452-020-3079-3
http://repositorio.ikiam.edu.ec/jspui/handle/RD_IKIAM/423
dc.language.none.fl_str_mv en
language_invalid_str_mv en
dc.relation.none.fl_str_mv PRODUCCIÒN CIENTÍFICA - ARTÍCULO CIENTÍFICO;A-IKIAM-000231
dc.rights.none.fl_str_mv Atribución-NoComercial-SinDerivadas 3.0 Estados Unidos de América
http://creativecommons.org/licenses/by-nc-nd/3.0/us/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Atribución-NoComercial-SinDerivadas 3.0 Estados Unidos de América
http://creativecommons.org/licenses/by-nc-nd/3.0/us/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Scopus
publisher.none.fl_str_mv Scopus
dc.source.none.fl_str_mv reponame:Repositorio Universidad Regional Amazónica
instname:Universidad Regional Amazónica
instacron:IKIAM
instname_str Universidad Regional Amazónica
instacron_str IKIAM
institution IKIAM
reponame_str Repositorio Universidad Regional Amazónica
collection Repositorio Universidad Regional Amazónica
repository.name.fl_str_mv Repositorio Universidad Regional Amazónica - Universidad Regional Amazónica
repository.mail.fl_str_mv .
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score 15,300719

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