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Photocatalytic activity of multifunctional semiconductors: influence of morphology and electron injection

Grant number: 19/01732-1
Support Opportunities:Scholarships in Brazil - Post-Doctoral
Effective date (Start): November 01, 2019
Effective date (End): August 31, 2020
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Miguel Angel San Miguel Barrera
Grantee:Amanda Fernandes Gouveia
Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated research grant:16/23891-6 - Computer modeling of condensed matter, AP.TEM


Photocatalysts, traditionally semiconductors, are regarded as a promising technology for novel, powerful energy-storage systems, that are essential for processes ranging from water purification to water splitting, air filtration, and surgical instrument sterilization, and harvest optical energy to drive chemical reactions. The mechanism of energy storage in these materials is not fully understood yet because of the complex molecular mechanisms at the atomistic scale. Exploring the processes at the nanoscale provides necessary fundamental and thorough insights for improving the performance of such devices. To exam the photocatalytic activity in depth and to improve the materials for next-generation catalysts it is necessary a near-atomic resolution. The performance and key electronic properties of semiconductors are dictated by the interplay between the surface chemistry and morphology, whose manipulation has inspired experimental and theoretical researchers. Since most of the physical and chemical properties of the semiconductors are shape-dependent, the characterization and control not only of size but also of morphology of (nano) particles has a primary importance in nanoscience and nanotechnology. In this way, the study of the effect on the materials properties in function of the nanoparticles growth on the surfaces after the electron injection it is very important, once involves the changes of the corresponding physical and chemical properties related to structural order-disorder effects. In the last decades, molecular modeling has been established as a valuable technique for revealing fundamental insights into problems at the atomistic level. The theoretical studies not only capture the geometric and electronic effects on the photocatalytic activity but they are also capable to explain and rationalize the experimental data. In particular, the values of the surface energies obtained by first-principles calculations in combination with Wulff construction model provide structure-function relations based in depth atomistic modeling on morphological analysis, highlighting the importance of the theoretical chemistry in material science and nanotechnology. In this research project, we present a combined computational and experimental work, aimed to study the tungstates (BaWO4 e Ag2WO4) and molybdates (BaMoO4 e Ag2MoO4) by theoretical and experimental techniques. In the synthesis process, the main objective will be the control of morphology, particle size and structural organization. By using advanced first-principle calculations, we will be capable to analyze the electronic and structural properties of these tungstates and molybdates-based materials, at the bulk and the surface level. The expected results will be provide an understanding of the criteria warranting the existence, stability, and activity of a given configuration of atoms into the material that has pivotal relevance in chemical and materials science, as well as to find a correlation between the morphology/electron injection and the photocatalytic activity. (AU)

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Scientific publications (15)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
DE SOUSA, P. B.; GOUVEIA, A. F.; SCZANCOSKI, J. C.; NOGUEIRA, I. C.; LONGO, E.; SAN-MIGUEL, M. A.; CAVALCANTE, L. S.. Electronic structure, optical and sonophotocatalytic properties of spindle-like CaWO4 microcrystals synthesized by the sonochemical method. Journal of Alloys and Compounds, v. 855, p. 9-pg., . (16/23891-6, 13/07296-2, 19/01732-1)
TEIXEIRA, MAYARA MONDEGO; GOUVEIA, AMANDA FERNANDES; DE SOUSA, ALEXSANDRO GAMA; DA SILVA, LUIS FERNANDO; DE OLIVEIRA, REGIANE CRISTINA; SAN-MIGUEL, MIGUEL A.; LI, MAXIMO SIU; LONGO, ELSON. Unraveling the Photoluminescence Properties of the Sr10V6O25 Structure through Experimental and Theoretical Analyses. Journal of Physical Chemistry C, v. 124, n. 27, p. 14446-14458, . (13/07296-2, 16/23891-6, 19/01732-1)
GOUVEIA, A. F.; ROCA, R. A.; MACEDO, N. G.; CAVALCANTE, L. S.; LONGO, E.; SAN-MIGUEL, M. A.; ALTOMARE, A.; DA SILVA, G. S.; ANDRES, J.. Ag2WO4 as a multifunctional material: Fundamentals and progress of an extraordinarily versatile semiconductor. JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, v. 21, p. 29-pg., . (19/01732-1, 16/23891-6, 17/26105-4, 13/07296-2, 17/19548-7)
FERNANDES GOUVEIA, AMANDA; ASSIS, MARCELO; RIBEIRO, LARA KELLY; BRANDAO LIMA, ALINE ESTEFANY; GOMES, EDUARDO DE OLIVEIRA; SOUZA, DANIELE; GALVAO, YARA GOBATO; VIANA ROSA, IEDA LUCIA; DA LUZ, GERALDO EDUARDO; GUILLAMON, EVA; et al. Photoluminescence emissions of Ca1_xWO4:xEu3+: Bridging between experiment and DFT calculations. JOURNAL OF RARE EARTHS, v. 40, n. 10, p. 8-pg., . (17/26105-4, 16/23891-6, 13/07296-2, 19/01732-1)
ASSIS, MARCELO; DE FOGGI, CAMILA CRISTINA; TEODORO, VINICIUS; DE CAMPOS DA COSTA, JOAO PAULO; SILVA, CARLOS EDUARDO; ROBELDO, THAIANE; CAPERUCCI, PRISCILA FERNANDA; VERGANI, CARLOS EDUARDO; BORRA, RICARDO CARNEIRO; SORRIBES, IVAN; et al. Surface-dependent photocatalytic and biological activities of Ag2CrO4: Integration of experiment and simulation. Applied Surface Science, v. 545, . (13/07296-2, 19/01732-1, 17/12594-3, 16/23891-6, 19/13507-2)
GOUVEIA, AMANDA F.; GRACIA, LOURDES; LONGO, ELSON; SAN-MIGUEL, MIGUEL A.; ANDRES, JUAN. Modulating the properties of multifunctional semiconductors by means of morphology: Theory meets experiments. COMPUTATIONAL MATERIALS SCIENCE, v. 188, . (16/23891-6, 13/07296-2, 19/01732-1)
PENHA, M. D.; GOUVEIA, A. F.; TEIXEIRA, M. M.; DE OLIVEIRA, R. C.; ASSIS, M.; SAMBRANO, J. R.; YOKAICHYA, F.; SANTOS, C. C.; GONCALVES, R. F.; LI, M. SIU; et al. Structure, optical properties, and photocatalytic activity of alpha-Ag2W0.75Mo0.25O4. Materials Research Bulletin, v. 132, . (16/23891-6, 19/01732-1, 19/08928-9, 13/07296-2)
ALVAREZ-ROCA, ROMAN; GOUVEIA, AMANDA FERNANDES; DE FOGGI, CAMILA CRISTINA; LEMOS, PABLO SANTANA; GRACIA, LOURDES; DA SILVA, LUIS FERNANDO; VERGANI, CARLOS EDUARDO; SAN-MIGUEL, MIGUEL; LONGO, ELSON; ANDRES, JUAN. Selective Synthesis of alpha-, beta-, and gamma-Ag2WO4 Polymorphs: Promising Platforms for Photocatalytic and Antibacterial Materials. Inorganic Chemistry, v. 60, n. 2, p. 1063-1080, . (17/19548-7, 19/13507-2, 19/01732-1, 13/07296-2, 16/23891-6, 17/12594-3)
DOS SANTOS PEREIRA, PAULA FABIANA; DE FOGGI, CAMILA CRISTINA; GOUVEIA, AMANDA FERNANDES; PINATTI, IVO MATEUS; CABRAL, LUIS ANTONIO; GUILLAMON, EVA; SORRIBES, IVAN; SAN-MIGUEL, MIGUEL A.; VERGANI, CARLOS EDUARDO; SIMOES, ALEXANDRE ZIRPOLI; et al. Disclosing the Biocide Activity of alpha-Ag2-2xCuxWO4 (0 <= x <= 0.16) Solid Solutions. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, v. 23, n. 18, p. 23-pg., . (19/01732-1, 14/14171-4, 17/13008-0, 16/23891-6, 13/07296-2, 18/20729-9, 19/03722-3)
DE SOUSA, P. B.; NOGUEIRA, I. C.; GUSMAO, G. O. M.; GUSMAO, S. B. S.; LOPES, F. H. P.; SOUSA, B. S.; SCZANCOSKI, J. C.; GOUVEIA, A. F.; CAVALCANTE, L. S.. Structural investigation and sonophotocatalytic properties of the solid solutions Sr(Mo1-xWx)O-4 crystals synthesized by the sonochemical method. JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, v. 33, n. 28, p. 26-pg., . (13/07296-2, 19/01732-1, 12/14004-5)
TRENCH, ALINE B.; MACHADO, THALES R.; GOUVEIA, AMANDA F.; FOGGI, CAMILA C.; TEODORO, VINICIUS; SANCHEZ-MONTES, ISAAC; TEIXEIRA, MAYARA M.; TRINDADE, LETICIA G.; JACOMACI, NATALIA; PERRIN, ANDRE; et al. Rational Design of W-Doped Ag3PO4 as an Efficient Antibacterial Agent and Photocatalyst for Organic Pollutant Degradation. ACS OMEGA, v. 5, n. 37, p. 23808-23821, . (17/12594-3, 19/13507-2, 13/07296-2, 19/01732-1)
ASSIS, MARCELO; ADOLFO PONCE, MIGUEL; FERNANDES GOUVEIA, AMANDA; SOUZA, DANIELE; DE CAMPOS DA COSTA, JOAO PAULO; TEODORO, VINICIUS; GOBATO, YARA GALVAO; ANDRES, JUAN; MACCHI, CARLOS; SOMOZA, ALBERTO; et al. Revealing the Nature of Defects in alpha-Ag2WO4 by Positron Annihilation Lifetime Spectroscopy: A Joint Experimental and Theoretical Study. Crystal Growth & Design, v. 21, n. 2, p. 1093-1102, . (19/01732-1, 13/07296-2)
ASSIS, M.; GOUVEIA, A. F.; RIBEIRO, L. K.; PONCE, M. A.; CHURIO, M. S.; OLIVEIRA JR, O. N.; MASCARO, L. H.; LONGO, E.; LLUSAR, R.; GUILLAMON, E.; et al. Towards an efficient selective oxidation of sulfides to sulfones by NiWO4 and ?-Ag2WO4. APPLIED CATALYSIS A-GENERAL, v. 652, p. 10-pg., . (18/22214-6, 13/07296-2, 19/01732-1)
ASSIS, M.; CASTRO, M. S.; ALDAO, C. M.; BUONO, C.; ORTEGA, P. P.; TEODORO, M. D.; ANDRES, J.; GOUVEIA, A. F.; SIMOES, A. Z.; LONGO, E.; et al. Disclosing the nature of vacancy defects in ?-Ag2WO4. Materials Research Bulletin, v. 164, p. 8-pg., . (13/07296-2, 19/01732-1)
DE SOUSA, P. B.; GOUVEIA, A. F.; SCZANCOSKI, J. C.; NOGUEIRA, I. C.; LONGO, E.; SAN-MIGUEL, M. A.; CAVALCANTE, L. S.. Electronic structure, optical and sonophotocatalytic properties of spindle-like CaWO4 microcrystals synthesized by the sonochemical method. Journal of Alloys and Compounds, v. 855, n. 1, . (19/01732-1, 13/07296-2, 16/23891-6)

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