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Theoretical and experimental study of multifunctional semiconductors

Grant number: 13/26671-9
Support Opportunities:Scholarships in Brazil - Doctorate
Effective date (Start): May 01, 2014
Effective date (End): July 31, 2018
Field of knowledge:Engineering - Materials and Metallurgical Engineering - Nonmetallic Materials
Principal Investigator:Elson Longo da Silva
Grantee:Amanda Fernandes Gouveia
Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
Associated scholarship(s):17/07240-8 - Catalytic activity of the TiO2 nanotube in the water splitting process, BE.EP.DR

Abstract

The incessant search for a clean, inexpensive and renewable energy has been performed by numerous research groups. Semiconductors as TiO2 and ZnS have been extensively studied how they can be applied in this field. These semiconductors can be applied in water splitting process in order to obtain hydrogen as product that can be used as fuel. The technological advances in computational allowed the improvement in different research fields such as theoretical chemistry. This one is able to enhance, induce and predict new material properties with potential technological applications. The objective of this theoretical and experimental project is synthesize a TiO2 electrode and also realize a ZnS deposition in its surface on the purpose to evaluate their use in the water splitting process. Furthermore, it will be applied the theoretical chemistry to provide a better understanding of the physical, chemical and structural properties of these semiconductors. All the results will be compared with the literature.

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Scientific publications (29)
(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)
ANDRES, JUAN; GRACIA, LOURDES; GOUVEIA, AMANDA FERNANDES; FERRER, MATEUS MENEGHETTI; LONGO, ELSON. Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations. Nanotechnology, v. 26, n. 40, . (12/14468-1, 13/26671-9, 13/07296-2, 14/04350-9)
BYZYNSKI, GABRIELA; MELO, CAMILA; VOLANTI, DIOGO P.; FERRER, MATEUS M.; GOUVEIA, AMANDA F.; RIBEIRO, CAUE; ANDRES, JUAN; LONGO, ELSON. The interplay between morphology and photocatalytic activity in ZnO and N-doped ZnO crystals. MATERIALS & DESIGN, v. 120, p. 363-375, . (15/04511-5, 13/07296-2, 14/17343-0, 13/26671-9)
ANDRES, JUAN; GOUVEIA, AMANDA FERNANDES; GRACIA, LOURDES; LONGO, ELSON; MANZEPPI FACCIN, GIOVANI; DA SILVA, EDISON ZACARIAS; PEREIRA, DOUGLAS HENRIQUE; SAN-MIGUEL, MIGUEL ANGEL. Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first-principles calculations. International Journal of Quantum Chemistry, v. 118, n. 9, SI, . (17/07240-8, 15/19709-5, 13/26671-9, 13/07296-2)
BYZYNSKI, GABRIELA; MELO, CAMILA; VOLANTI, DIOGO P.; FERRER, MATEUS M.; GOUVEIA, AMANDA F.; RIBEIRO, CAUE; ANDRES, JUAN; LONGO, ELSON. The interplay between morphology and photocatalytic activity in ZnO and N-doped ZnO crystals. MATERIALS & DESIGN, v. 120, p. 13-pg., . (13/26671-9, 14/17343-0, 13/07296-2, 15/04511-5)
ANDRES, JUAN; GOUVEIA, AMANDA FERNANDES; GRACIA, LOURDES; LONGO, ELSON; MANZEPPI FACCIN, GIOVANI; DA SILVA, EDISON ZACARIAS; PEREIRA, DOUGLAS HENRIQUE; SAN-MIGUEL, MIGUEL ANGEL. Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first-principles calculations. International Journal of Quantum Chemistry, v. 118, n. 9, p. 15-pg., . (17/07240-8, 13/07296-2, 15/19709-5, 13/26671-9)
PEREIRA, PAULA F. S.; SANTOS, CLAYANE C.; GOUVEIA, AMANDA F.; FERRER, MATEUS M.; PINATTI, IVO M.; BOTELHO, GLEICE; SAMBRANO, JULIO R.; ROSA, IEDA L. V.; ANDRES, JUAN; LONGO, ELSON. alpha-Ag2-2xZnxWO4 (0 <= x <= 0.25) Solid Solutions: Structure, Morphology, and Optical Properties. Inorganic Chemistry, v. 56, n. 13, p. 7360-7372, . (12/14004-5, 13/23995-8, 16/07476-9, 14/14171-4, 13/26671-9, 13/07296-2)
TEIXEIRA, MAYARA MONDEGO; DE OLIVEIRA, REGIANE CRISTINA; CARVALHO OLIVEIRA, MARISA; PONTES RIBEIRO, RENAN AUGUSTO; DE LAZARO, SERGIO R.; LI, MAXIMO SIU; CHIQUITO, ADENILSON J.; GRACIA, LOURDES; ANDRES, JUAN; LONGO, ELSON. Computational Chemistry Meets Experiments for Explaining the Geometry, Electronic Structure, and Optical Properties of Ca10V6O25. Inorganic Chemistry, v. 57, n. 24, p. 15489-15499, . (13/26671-9, 13/07296-2)
ASSIS, MARCELO; CORDONCILLO, ELOISA; TORRES-MENDIETA, RAFAEL; BELTRAN-MIR, HECTOR; MINGUEZ-VEGA, GLADYS; OLIVEIRA, REGIANE; LEITE, EDSON R.; FOGGI, CAMILA C.; VERGANI, CARLOS E.; LONGO, ELSON; et al. Towards the scale-up of the formation of nanoparticles on alpha-Ag2WO4 with bactericidal properties by femtosecond laser irradiation. SCIENTIFIC REPORTS, v. 8, . (13/26671-9, 13/07296-2)
OLIVEIRA, REGIANE CRISTINA; TEIXEIRA, MAYARA MONDEGO; COSTA, JOAO PAULO C.; PENHA, MAYA; FRANCISCO, ERIC MARK; DA SILVA, JUSSARA SOARES; LI, MAXIMO SIU; LONGO, ELSON; GRACIA, LOURDES; ANDRES, JUAN. alpha- and beta-AgVO3 polymorphs as photoluminescent materials: An example of temperature-driven synthesis. CERAMICS INTERNATIONAL, v. 44, n. 6, p. 5939-5944, . (13/26671-9, 13/07296-2)
GOUVEIA, A. F.; VIEIRA, V. E. M.; SCZANCOSKI, J. C.; LEMOS, P. S.; ROUT, S. K.; ARUL, N. S.; LONGO, E.; CAVALCANTE, L. S.. Electronic Structure, Morphological Aspects, and Photocatalytic Discoloration of Three Organic Dyes with MgWO4 Powders Synthesized by the Complex Polymerization Method. Journal of Inorganic and Organometallic Polymers and Materials, v. 30, n. 8, . (12/14004-5, 13/26671-9, 17/11986-5)
ASSISI, M.; ROBELDO, T.; FOGGI, C. C.; KUBO, A. M.; MINGUEZ-VEGA, G.; CONDONCILLO, E.; BELTRAN-MIR, H.; TORRES-MENDIETA, R.; ANDRES, J.; OLIVA, M.; et al. Ag Nanoparticles/alpha-Ag2WO4 Composite Formed by Electron Beam and Femtosecond Irradiation as Potent Antifungal and Antitumor Agents. SCIENTIFIC REPORTS, v. 9, . (17/12594-3, 13/26671-9, 13/07296-2)
FERRER, M. M.; GOUVEIA, A. F.; GRACIA, L.; LONGO, E.; ANDRES, J.. A 3D platform for the morphology modulation of materials: first principles calculations on the thermodynamic stability and surface structure of metal oxides: Co3O4, alpha-Fe2O3, and In2O3. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, v. 24, n. 2, . (12/14468-1, 13/26671-9, 13/07296-2, 14/04350-9)
ROCA, ROMAN A.; GOUVEIA, AMANDA F.; LEMOS, PABLO S.; GRACIA, LOURDES; ANDRES, JUAN; LONGO, ELSON. Formation of Ag Nanoparticles on beta-Ag2WO4 through Electron Beam Irradiation: A Synergetic Computational and Experimental Study. Inorganic Chemistry, v. 55, n. 17, p. 8661-8671, . (13/07296-2, 13/26671-9, 12/14004-5)
SILVA, GABRIELA S.; GRACIA, LOURDES; FABBRO, MARIA T.; SEREJO DOS SANTOS, LUIS P.; BELTRAN-MIR, HECTOR; CORDONCILLO, ELOISA; LONGO, ELSON; ANDRES, JUAN. Theoretical and Experimental Insight on Ag2CrO4 Microcrystals: Synthesis, Characterization, and Photoluminescence Properties. Inorganic Chemistry, v. 55, n. 17, p. 8961-8970, . (13/07296-2, 13/26671-9)
ASSIS, MARCELO; MACEDO, NADIA G.; MACHADO, THALES R.; FERRER, MATEUS M.; GOUVEIA, AMANDA F.; CORDONCILLO, ELOISA; TORRES-MENDIETA, RAFAEL; BELTRAN-MIR, HECTOR; MINGUEZ-VEGA, GLADYS; LEITE, EDSON R.; et al. Laser/Electron Irradiation on Indium Phosphide (InP) Semiconductor: Promising Pathways to In Situ Formation of Indium Nanoparticles. PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION, v. 35, n. 11, . (16/07476-9, 13/26671-9, 13/07296-2)
TRENCH, ALINE BARRIOS; MACHADO, THALES RAFAEL; GOUVEIA, AMANDA FERNANDES; ASSIS, MARCELO; DA TRINDADE, LETICIA GUERREIRO; SANTOS, CLAYANE; PERRIN, ANDRE; PERRIN, CHRISTIANE; OLIVA, MONICA; ANDRES, JUAN; et al. Connecting structural, optical, and electronic properties and photocatalytic activity of Ag3PO4:Mo complemented by DFT calculations. APPLIED CATALYSIS B-ENVIRONMENTAL, v. 238, p. 198-211, . (13/26671-9, 13/07296-2)
DOS SANTOS, CLAYANE CARVALHO; DE ASSIS, MARCELO; MACHADO, THOLES RAFAEL; DOS SANTOS PEREIRA, PAULA FABIANA; MINGUEZ-VEGA, GLADYS; CORDONCILLO, ELOISA; BELTRAN-MIR, HECTOR; DONATE-BUENDIA, CARLOS; ANDRES, JUAN; LONGO, ELSON. Proof-of-Concept Studies Directed toward the Formation of Metallic Ag Nanostructures from Ag3PO4 Induced by Electron Beam and Femtosecond Laser. PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION, v. 36, n. 6, . (13/26671-9, 13/07296-2, 14/14171-4)
ASSIS, MARCELO; CARVALHO DE OLIVEIRA, MARISA; MACHADO, THALES RAFAEL; MACEDO, NADIA GUERRA; CAMPOS COSTA, JOAO PAULO; GRACIA, LOURDES; ANDRES, JUAN; LONGO, ELSON. In Situ Growth of Bi Nanoparticles on NaBiO3, delta-, and beta-Bi2O3 Surfaces: Electron Irradiation and Theoretical Insights. Journal of Physical Chemistry C, v. 123, n. 8, p. 5023-5030, . (13/26671-9, 13/07296-2)
LEMOS, P. S.; SILVA, G. S.; ROCA, R. A.; ASSIS, M.; TORRES-MENDIETA, R.; BELTRAN-MIR, H.; MINGUEZ-VEGA, G.; CORDONCILLO, E.; ANDRES, J.; LONGO, E.. Laser and electron beam-induced formation of Ag/Cr structures on Ag2CrO4. Physical Chemistry Chemical Physics, v. 21, n. 11, p. 6101-6111, . (13/26671-9, 13/07296-2)
MONDEGO, MAYARA; DE OLIVEIRA, REGIANE C.; PENHA, MAYA; LI, MAXIMO SIU; LONGO, ELSON. Blue and red light photoluminescence emission at room temperature from CaTiO3 decorated with alpha-Ag2WO4. CERAMICS INTERNATIONAL, v. 43, n. 7, p. 5759-5766, . (13/26671-9, 13/07296-2)
DE OLIVEIRA, REGIANE C.; ZANETTI, SONIA M.; ASSIS, MARCELO; PENHA, MAYA; MONDEGO, MAYARA; CILENSE, MARIO; LONGO, ELSON; CAVALCANTE, LAECIO S.. Effect of metallic Ag growth on the electrical resistance of 3D flower-like Ag4V2O7 crystals. Journal of the American Ceramic Society, v. 100, n. 6, p. 2358-2362, . (13/26671-9, 13/07296-2)
PEREIRA, P. F. S.; GOUVEIA, A. F.; ASSIS, M.; DE OLIVEIRA, R. C.; PINATTI, I. M.; PENHA, M.; GONCALVES, R. F.; GRACIA, L.; ANDRES, J.; LONGO, E.. ZnWO4 nanocrystals: synthesis, morphology, photoluminescence and photocatalytic properties. Physical Chemistry Chemical Physics, v. 20, n. 3, p. 1923-1937, . (17/07240-8, 12/14004-5, 13/23995-8, 17/13008-0, 14/14171-4, 13/26671-9, 13/07296-2)
ASSIS, MARCELO; CORDONCILLO, ELOISA; TORRES-MENDIETA, RAFAEL; BELTRAN-MIR, HECTOR; MINGUEZ-VEGA, GLADYS; GOUVEIA, AMANDA FERNANDES; LEITE, EDSON; ANDRES, JUAN; LONGO, ELSON. Laser-induced formation of bismuth nanoparticles. Physical Chemistry Chemical Physics, v. 20, n. 20, p. 13693-13696, . (13/26671-9, 13/07296-2)
DE OLIVEIRA, R. C.; GRACIA, L.; ASSIS, M.; LI, M. SIU; ANDRES, J.; LONGO, E.; CAVALCANTE, L. S.. Disclosing the electronic structure and optical properties of Ag4V2O7 crystals: experimental and theoretical insights. CrystEngComm, v. 18, n. 34, p. 6483-6491, . (13/26671-9, 13/07296-2)
OLIVEIRA, MARISA C.; GRACIA, LOURDES; NOGUEIRA, ICAMIRA C.; GURGEL, MARIA FERNANDA C.; MERCURY, JOSE MANUEL R.; LONGO, ELSON; ANDRES, JUAN. On the morphology of BaMoO4 crystals: A theoretical and experimental approach. Crystal Research and Technology, v. 51, n. 10, p. 634-644, . (12/14468-1, 13/26671-9, 13/07296-2, 14/04350-9)
MACEDO, NADIA G.; GOUVEIA, AMANDA F.; ROCA, ROMAN A.; ASSIS, MARCELO; GRACIA, LOURDES; ANDRES, JUAN; LEITE, EDSON R.; LONGO, ELSON. Surfactant-Mediated Morphology and Photocatalytic Activity of alpha-Ag2WO4 Material. Journal of Physical Chemistry C, v. 122, n. 15, p. 8667-8679, . (17/07240-8, 13/07296-2, 13/26671-9, 12/14004-5)
GOUVEIA, AMANDA F.; FERRER, MATEUS M.; SAMBRANO, JULIO R.; ANDRES, JUAN; LONGO, ELSON. Modeling the atomic-scale structure, stability, and morphological transformations in the tetragonal phase of LaVO4. Chemical Physics Letters, v. 660, p. 87-92, . (13/07296-2, 13/26671-9)
LEMOS, PABLO S.; ALTOMARE, A.; GOUVEIA, A. F.; NOGUEIRA, I. C.; GRACIA, L.; LLUSAR, R.; ANDRES, J.; LONGO, E.; CAVALCANTE, LAECIO S.. Synthesis and characterization of metastable beta-Ag2WO4: an experimental and theoretical approach. DALTON TRANSACTIONS, v. 45, n. 3, p. 1185-1191, . (13/26671-9, 13/07296-2)
ANDRES, JUAN; GRACIA, LOURDES; GOUVEIA, AMANDA FERNANDES; FERRER, MATEUS MENEGHETTI; LONGO, ELSON. Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations. Nanotechnology, v. 26, n. 40, p. 11-pg., . (13/26671-9, 13/07296-2, 12/14468-1, 14/04350-9)

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