Role of Surfaces in the Magnetic and Ozone Gas-Sensing Properties of ZnFe2O4 Nanoparticles: Theoretical and Experimental Insights

Autor(es):Mostrar menos -

de Oliveira, Regiane Cristina ^{[1, 2]} ; Pontes Ribeiro, Renan Augusto ^{[3, 4]} ; Cruvinel, Guilherme Henrique ^[4] ; Ciola Amoresi, Rafael Aparecido ^[1] ; Carvalho, Maria Helena ^[5] ; Aparecido de Oliveira, Adilson Jesus ^[5] ; de Oliveira, Marisa Carvalho ^[6] ; de Lazaro, Sergio Ricardo ^[7] ; da Silva, Luis Fernando ^[8] ; Catto, Ariadne Cristina ^[4] ; Simoes, Alexandre Zirpoli ^[1] ; Sambrano, Julio Ricardo ^[2] ; Longo, Elson ^[4]

Afiliação do(s) autor(es)

^[1] Sao Paulo State Univ, UNESP, Fac Engn Guaratingueta, BR-12516410 Guaratingueta, SP - Brazil

^[2] Sao Paulo State Univ, UNESP, Modeling & Mol Simulat Grp, BR-17033306 Bauru, SP - Brazil

^[3] Univ Estado Minas Gerais, Dept Chem, BR-35501170 Divinopolis, MG - Brazil

^[4] Univ Fed Sao Carlos, UFSCar, Funct Mat Dev Ctr, BR-13565905 Sao Carlos, SP - Brazil

^[5] Univ Fed Sao Carlos, Phys Dept, UFSCar, BR-13565905 Sao Carlos, SP - Brazil

^[6] Univ Fed Rio Grande do Norte, Dept Mat Engn, LSQM Lab Chem Synth Mat, BR-59078900 Natal, RN - Brazil

^[7] Univ Estadual Ponta Grossa, Dept Chem, BR-84030900 Ponta Grossa, Parana - Brazil

^[8] Univ Fed Sao Carlos, Lab Nanostruct Multifunct Mat, BR-13565090 Sao Carlos, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: ACS APPLIED MATERIALS & INTERFACES; v. 13, n. 3, p. 4605-4617, JAN 27 2021.
• Citações Web of Science: 5

Resumo

The magnetic properties and ozone (O-3) gas-sensing activity of zinc ferrite (ZnFe2O4) nanoparticles (NPs) were discussed by the combination of the results acquired by experimental procedures and density functional theory simulations. The ZnFe2O4 NPs were synthesized via the microwave-assisted hydrothermal method by varying the reaction time in order to obtain ZnFe2O4 NPs with different exposed surfaces and evaluate the influence on its properties. Regardless of the reaction time employed in the synthesis, the zero-field-cooled and field-cooled magnetization measurements showed superparamagnetic ZnFe2O4 NPs with an average blocking temperature of 12 K. The (100), (110), (111), and (311) surfaces were computationally modeled, displaying the different undercoordinated surfaces. The good sensing activity of ZnFe2O4 NPs was discussed in relation to the presence of the (110) surface, which exhibited low (-0.69 eV) adsorption enthalpy, promoting reversibility and preventing the saturation of the sensor surface. Finally, the O-3 gas-sensing mechanism could be explained based on the conduction changes of the ZnFe2O4 surface and the increase in the height of the electron-depletion layer upon exposure toward the target gas. The results obtained allowed us to propose a mechanism for understanding the relationship between the morphological changes and the magnetic and O-3 gas-sensing properties of ZnFe2O4 NPs. (AU)

• Processo FAPESP: 19/08928-9 - Modelagem e Simulações da Funcionalização de Nanotubos Porosos Inorgânicos
• Beneficiário: Julio Ricardo Sambrano
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 08/57872-1 - Instituto Nacional de Ciências dos Materiais em Nanotecnologia
• Beneficiário: Elson Longo da Silva
• Modalidade de apoio: Auxílio à Pesquisa - Temático
• Processo FAPESP: 17/19143-7 - Uma abordagem teórico-experimental dos mecanismos de condução e defeitos de interface em heteroestruturas sensoras baseados em semicondutores P-N e N-N a partir de matrizes de CeO2
• Beneficiário: Rafael Aparecido Ciola Amoresi
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado