Ab initio investigation of the role of charge transfer in the adsorption properties of H2, N2, O2, CO, NO, CO2, NO2, and CH4 on the van der Waals layered Sn3 O4 semiconductor AB INITIO INVESTIGATION of the ROLE ... FREIRE, ORLANDI, and da SILVA
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1103/PhysRevMaterials.4.104002 http://hdl.handle.net/11449/205382 |
Resumo: | We report an atomistic investigation, based on density functional theory calculations within the D3 van der Waals correction, of the adsorption properties of H2, N2, O2, CO, NO, CO2, NO2, and CH4 on the semiconductor Sn3O4(010) monolayer surface. Except for NO2 and NO molecules, the adsorption energies are from -64meV (H2) up to -167meV (CO2) with the molecule-surface distances larger than 3.30Å for all molecules, and hence, minor effects were observed on the Sn3O4(010) surface electronic structure upon adsorption. NO2 has the largest adsorption energy (-525meV), which can be explained by closer approach of the two O atoms towards the surface, while NO binds to the surface with about half of the NO2 adsorption energy (e.g., -279meV). From Bader analysis, we found substantial charge transfer from the surface to the molecules, -0.52e (NO2) and -0.23e (NO), which is consistent with the smaller distances to the surface, 2.46 and 2.82Å, respectively. Thus, those results suggest an improved detection performance of Sn3O4 towards NO2, which can help to design sensor devices based on the Sn3O4(010) monolayers. |
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spelling |
Ab initio investigation of the role of charge transfer in the adsorption properties of H2, N2, O2, CO, NO, CO2, NO2, and CH4 on the van der Waals layered Sn3 O4 semiconductor AB INITIO INVESTIGATION of the ROLE ... FREIRE, ORLANDI, and da SILVAWe report an atomistic investigation, based on density functional theory calculations within the D3 van der Waals correction, of the adsorption properties of H2, N2, O2, CO, NO, CO2, NO2, and CH4 on the semiconductor Sn3O4(010) monolayer surface. Except for NO2 and NO molecules, the adsorption energies are from -64meV (H2) up to -167meV (CO2) with the molecule-surface distances larger than 3.30Å for all molecules, and hence, minor effects were observed on the Sn3O4(010) surface electronic structure upon adsorption. NO2 has the largest adsorption energy (-525meV), which can be explained by closer approach of the two O atoms towards the surface, while NO binds to the surface with about half of the NO2 adsorption energy (e.g., -279meV). From Bader analysis, we found substantial charge transfer from the surface to the molecules, -0.52e (NO2) and -0.23e (NO), which is consistent with the smaller distances to the surface, 2.46 and 2.82Å, respectively. Thus, those results suggest an improved detection performance of Sn3O4 towards NO2, which can help to design sensor devices based on the Sn3O4(010) monolayers.Beijing Computational Science Research CenterDepartment of Engineering Physics and Mathematics São Paulo State University (UNESP)São Carlos Institute of Chemistry University of São Paulo, P.O. Box 780Department of Engineering Physics and Mathematics São Paulo State University (UNESP)Beijing Computational Science Research CenterUniversidade Estadual Paulista (Unesp)Universidade de São Paulo (USP)Freire, Rafael L. H.Orlandi, Marcelo O. [UNESP]Da Silva, Juarez L. F.2021-06-25T10:14:22Z2021-06-25T10:14:22Z2020-10-02info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1103/PhysRevMaterials.4.104002Physical Review Materials, v. 4, n. 10, 2020.2475-9953http://hdl.handle.net/11449/20538210.1103/PhysRevMaterials.4.1040022-s2.0-85094124514Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengPhysical Review Materialsinfo:eu-repo/semantics/openAccess2021-10-23T12:39:59Zoai:repositorio.unesp.br:11449/205382Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T20:01:59.284829Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Ab initio investigation of the role of charge transfer in the adsorption properties of H2, N2, O2, CO, NO, CO2, NO2, and CH4 on the van der Waals layered Sn3 O4 semiconductor AB INITIO INVESTIGATION of the ROLE ... FREIRE, ORLANDI, and da SILVA |
title |
Ab initio investigation of the role of charge transfer in the adsorption properties of H2, N2, O2, CO, NO, CO2, NO2, and CH4 on the van der Waals layered Sn3 O4 semiconductor AB INITIO INVESTIGATION of the ROLE ... FREIRE, ORLANDI, and da SILVA |
spellingShingle |
Ab initio investigation of the role of charge transfer in the adsorption properties of H2, N2, O2, CO, NO, CO2, NO2, and CH4 on the van der Waals layered Sn3 O4 semiconductor AB INITIO INVESTIGATION of the ROLE ... FREIRE, ORLANDI, and da SILVA Freire, Rafael L. H. |
title_short |
Ab initio investigation of the role of charge transfer in the adsorption properties of H2, N2, O2, CO, NO, CO2, NO2, and CH4 on the van der Waals layered Sn3 O4 semiconductor AB INITIO INVESTIGATION of the ROLE ... FREIRE, ORLANDI, and da SILVA |
title_full |
Ab initio investigation of the role of charge transfer in the adsorption properties of H2, N2, O2, CO, NO, CO2, NO2, and CH4 on the van der Waals layered Sn3 O4 semiconductor AB INITIO INVESTIGATION of the ROLE ... FREIRE, ORLANDI, and da SILVA |
title_fullStr |
Ab initio investigation of the role of charge transfer in the adsorption properties of H2, N2, O2, CO, NO, CO2, NO2, and CH4 on the van der Waals layered Sn3 O4 semiconductor AB INITIO INVESTIGATION of the ROLE ... FREIRE, ORLANDI, and da SILVA |
title_full_unstemmed |
Ab initio investigation of the role of charge transfer in the adsorption properties of H2, N2, O2, CO, NO, CO2, NO2, and CH4 on the van der Waals layered Sn3 O4 semiconductor AB INITIO INVESTIGATION of the ROLE ... FREIRE, ORLANDI, and da SILVA |
title_sort |
Ab initio investigation of the role of charge transfer in the adsorption properties of H2, N2, O2, CO, NO, CO2, NO2, and CH4 on the van der Waals layered Sn3 O4 semiconductor AB INITIO INVESTIGATION of the ROLE ... FREIRE, ORLANDI, and da SILVA |
author |
Freire, Rafael L. H. |
author_facet |
Freire, Rafael L. H. Orlandi, Marcelo O. [UNESP] Da Silva, Juarez L. F. |
author_role |
author |
author2 |
Orlandi, Marcelo O. [UNESP] Da Silva, Juarez L. F. |
author2_role |
author author |
dc.contributor.none.fl_str_mv |
Beijing Computational Science Research Center Universidade Estadual Paulista (Unesp) Universidade de São Paulo (USP) |
dc.contributor.author.fl_str_mv |
Freire, Rafael L. H. Orlandi, Marcelo O. [UNESP] Da Silva, Juarez L. F. |
description |
We report an atomistic investigation, based on density functional theory calculations within the D3 van der Waals correction, of the adsorption properties of H2, N2, O2, CO, NO, CO2, NO2, and CH4 on the semiconductor Sn3O4(010) monolayer surface. Except for NO2 and NO molecules, the adsorption energies are from -64meV (H2) up to -167meV (CO2) with the molecule-surface distances larger than 3.30Å for all molecules, and hence, minor effects were observed on the Sn3O4(010) surface electronic structure upon adsorption. NO2 has the largest adsorption energy (-525meV), which can be explained by closer approach of the two O atoms towards the surface, while NO binds to the surface with about half of the NO2 adsorption energy (e.g., -279meV). From Bader analysis, we found substantial charge transfer from the surface to the molecules, -0.52e (NO2) and -0.23e (NO), which is consistent with the smaller distances to the surface, 2.46 and 2.82Å, respectively. Thus, those results suggest an improved detection performance of Sn3O4 towards NO2, which can help to design sensor devices based on the Sn3O4(010) monolayers. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-10-02 2021-06-25T10:14:22Z 2021-06-25T10:14:22Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1103/PhysRevMaterials.4.104002 Physical Review Materials, v. 4, n. 10, 2020. 2475-9953 http://hdl.handle.net/11449/205382 10.1103/PhysRevMaterials.4.104002 2-s2.0-85094124514 |
url |
http://dx.doi.org/10.1103/PhysRevMaterials.4.104002 http://hdl.handle.net/11449/205382 |
identifier_str_mv |
Physical Review Materials, v. 4, n. 10, 2020. 2475-9953 10.1103/PhysRevMaterials.4.104002 2-s2.0-85094124514 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Physical Review Materials |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
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1808129151857590272 |