Theoretical and experimental study of multifunctional semiconductors

• Grant number: 13/26671-9
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: May 01, 2014
• End date: 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.

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)

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, JUN 2017. (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, MAY 28 2018. (13/26671-9, 13/07296-2)

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, 2016. (13/26671-9, 13/07296-2)

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, APR 19 2018. (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, SEP 1 2016. (13/07296-2, 13/26671-9)

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, 2016. (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, OCT 2016. (12/14468-1, 13/26671-9, 13/07296-2, 14/04350-9)

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, MAY 2017. (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, JAN 21 2018. (17/07240-8, 12/14004-5, 13/23995-8, 17/13008-0, 14/14171-4, 13/26671-9, 13/07296-2)

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, FEB 28 2019. (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, MAR 21 2019. (13/26671-9, 13/07296-2)

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, NOV 2018. (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, DEC 15 2018. (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, JUN 2019. (13/26671-9, 13/07296-2, 14/14171-4)

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., 2015-10-09. (13/26671-9, 13/07296-2, 12/14468-1, 14/04350-9)

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, MAY 5 2018. (17/07240-8, 15/19709-5, 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, OCT 9 2015. (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, APR 15 2017. (15/04511-5, 13/07296-2, 14/17343-0, 13/26671-9)

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, JAN 2020. (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, JUL 9 2019. (17/12594-3, 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, APR 15 2018. (13/26671-9, 13/07296-2)

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, JUL 3 2017. (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, DEC 17 2018. (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, JAN 30 2018. (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, FEB 2016. (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, SEP 5 2016. (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, SEP 5 2016. (13/07296-2, 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, p. 15-pg., 2018-05-05. (17/07240-8, 13/07296-2, 15/19709-5, 13/26671-9)

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. 13-pg., 2017-04-15. (13/26671-9, 14/17343-0, 13/07296-2, 15/04511-5)