High Coverage of H2, CH4, NH3 and H2O on (110) SnO2 Nanotubes

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorUEG-
Autor(es): dc.contributorCentro Brasileiro de Pesquisas Físicas-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorUniversidade de Brasília (UnB)-
Autor(es): dc.creatorSilva, Júnio César Fonseca-
Autor(es): dc.creatordos Santos, José Divino-
Autor(es): dc.creatorJunior, Jorge Luiz Costa-
Autor(es): dc.creatorTaft, Carlton A.-
Autor(es): dc.creatorMartins, João Batista Lopes-
Autor(es): dc.creatorLongo, Elson-
Data de aceite: dc.date.accessioned2025-08-21T18:15:36Z-
Data de disponibilização: dc.date.available2025-08-21T18:15:36Z-
Data de envio: dc.date.issued2022-05-01-
Data de envio: dc.date.issued2022-05-01-
Data de envio: dc.date.issued2019-12-31-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1007/978-3-030-31403-3_6-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/234289-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/234289-
Descrição: dc.descriptionWe start with short review of inorganic nanotubes leading to gas sensors, which among others, can be important application of semiconductor oxides. We investigate the interaction of H2, CH4, NH3 and H2O gases at high internal and external coverage with the [(SnO2)18]3 nanotube designed from the (110) plane of SnO2 in the rutile structure. We have used the PM7 and DFT methods, and B3LYP as the functional with Huzinaga and LANL2DZ basis sets to determine adsorption energies, interatomic distances, LUMO, HOMO, energy gaps and hardness. DFT was used in order to investigate these systems formed by the high coverage of internal and external adsorbed gases on the nanotube. The adsorption energies, and inter/intra atomic distances indicate stronger interaction of the nanotube with the NH3 and H2O gases. Our calculated adsorption energies, interaction distances, energy gaps and sensitivity trends are in agreement with reported theoretical and experimental values. For these large systems (~1000 atoms), it is observed that the selected computational methods, despite their lower computational demand, can provide satisfactory physical/chemical insights. The intermolecular distances of the adsorbed gas suggest hydrogen bonding among the adsorbed gases of H2O and NH3 which helps to stabilize the interaction process.-
Descrição: dc.descriptionUEG, Br 153, 3105, CP 459, 75132-903-
Descrição: dc.descriptionCBPF Centro Brasileiro de Pesquisas Físicas, Rua Dr. Xavier Sigaud, 150-
Descrição: dc.descriptionUniversidade Estadual Paulista UNESP LIEC, SP-
Descrição: dc.descriptionInstituto de Química UnB Universidade de Brasília, Campus Universitário Darcy Ribeiro, DF-
Descrição: dc.descriptionUniversidade Estadual Paulista UNESP LIEC, SP-
Formato: dc.format169-188-
Idioma: dc.languageen-
Relação: dc.relationEngineering Materials-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectAb initio-
Palavras-chave: dc.subjectDFT-
Palavras-chave: dc.subjectGas sensors-
Palavras-chave: dc.subjectInorganic nanotubes-
Palavras-chave: dc.subjectInteraction with gases-
Palavras-chave: dc.subjectSimulation models-
Palavras-chave: dc.subjectTin Dioxide-
Título: dc.titleHigh Coverage of H2, CH4, NH3 and H2O on (110) SnO2 Nanotubes-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

Não existem arquivos associados a este item.