Theoretical and computational studies of semiconductor materials with photocatalytic potential

• Grant number: 20/03780-0
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: April 01, 2020
• End date: March 31, 2022
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Miguel Angel San Miguel Barrera
• Grantee: Luis Henrique da Silveira Lacerda
• 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

Abstract

Currently, several environmental problems arising from the rapid progress in urbanization, industrialization and large population growth have been faced by modern society, such as the contamination of air, soil and water. In particular, the main contaminants in effluents and oceans are organic compounds from industrial sedimentation and other compounds extensively present in the daily life of mankind, such as drugs, steroids and hormones, personal care products (fragrances, sunscreen agents, insect repellents ), antiseptics, metabolic surfactants, flame retardants and gasoline additives.In this context, the main methods for water remediation currently employed are adsorption, membrane separations and biological treatment. However, the use of such forms of treatment is not viable, either due to the operational cost, the formation of secondary contaminants in the process or the growth of bacteria whose elimination is even more complex. On the other hand, researchers around the world have been dedicated to the development of new methods for treating effluents. In recent years, heterogeneous photocatalysis has stood out as a promising technology and a high potential alternative for treating effluents contaminated with the most diverse chemical compounds. The interest in this type of process can be justified by the low economic cost, high efficiency, simplified operating conditions and mainly by the use of sustainable and extremely abundant energy: solar radiation. For this reason, the development of new materials for photocatalysis has played a fundamental role in improving the efficiency of photocatalytic degradation processes of the most diverse contaminants. In the present project, the structural, thermodynamic and electronic properties of MnMoO4 will be investigated by means of computational simulations based on the Density Functional Theory. Such material is a semiconductor widely used in the development of energy storage devices, supercapacitors and application in several electrochemical processes. MnMoO4 presents a band gap of approximately 2 eV, indicating the possibility of application in optical processes related to radiation in the visible region. However, to date, the photocatalytic potential of this material has not been reported. Therefore, from the results obtained for the electronic structure, mobility and rate of recombination of the charge carriers (electron-hole pair) it will be possible to determine their photocatalytic potential aiming at its application in photocatalytic processes for effluent treatment, as well as the possibility of production of O2 and H2 through the photocatalytic breakdown of water catalyzed by MnMoO4. In addition, the morphological properties of this material will be investigated in order to determine the relationship between morphology and photocatalytic potential of such material, making it possible to understand which crystalline morphologies are preferred for application as a catalyst in photocatalytic processes. (AU)

Scientific publications

(13)

(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)

SILVEIRA LACERDA, LUIS HENRIQUE; DE LAZARO, SERGIO RICARDO. Density Functional Theory investigation of rhombohedral multiferroic oxides for photocatalytic water splitting and organic photodegradation. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, v. 400, p. 17-pg., 2020-09-01. (20/03780-0, 16/23891-6)

LACERDA, LUIS HENRIQUE DA SILVEIRA; DE LAZARO, SERGIO RICARDO. A broad theoretical investigation ofR-3,R3c, andR-3cpolymorphs of FeCrO₃. Journal of the American Ceramic Society, v. 103, n. 10, p. 12-pg., 2020-06-15. (16/23891-6, 20/03780-0)

ANDRADE, ALANA O. C.; LACERDAB, LUIS HENRIQUE DA SILVEIRA; LAGE, M. M.; SHARMA, SURENDER K.; DA COSTA, M. E. H. MAIA; ALVES, ODIVALDO C.; SANTOS, EVELYN C. S.; DOS SANTOS, C. C.; DE MENEZES, A. S.; SAN-MIGUEL, MIGUEL ANGEL; et al. Enhanced photocatalytic activity of BiOBr/ZnWO4 heterojunction: A combined experimental and DFT-based theoretical approach. Optical Materials, v. 138, p. 11-pg., 2023-03-28. (16/23891-6, 17/26105-4, 13/07296-2, 20/03780-0)

LACERDA, LUIS HENRIQUE DA SILVEIRA; DE LAZARO, SERGIO RICARDO. A broad theoretical investigation ofR-3,R3c, andR-3cpolymorphs of FeCrO3. Journal of the American Ceramic Society, v. 103, n. 10, SI, JUN 2020. (16/23891-6, 20/03780-0)

LACERDA, L. H. S.; LAZARO, SERGIO RICARDO DE. Surface and morphology investigation of FeCrO3 material in ilmenite-, corundum- and lithium niobate- polymorphs. SURFACES AND INTERFACES, v. 22, FEB 2021. (16/23891-6, 20/03780-0)

DE LAZARO, SERGIO RICARDO; ROSA, GUILHERME BONIFACIO; PONTES RIBEIRO, RENAN AUGUSTO; DA SILVEIRA LACERDA, LUIS HENRIQUE; DE OLIVEIRA, MARISA CARVALHO; LONGO, ELSON. Hybrid exchange-correlation functionals for van der Waals TiSe2 material: Parametrization versus a posteriori D3 dispersion corrections. COMPUTATIONAL MATERIALS SCIENCE, v. 214, p. 6-pg., 2022-08-04. (20/03780-0, 21/01651-1, 13/07296-2, 16/23891-6, 17/26105-4)

LACERDA, LUIS HENRIQUE DA SILVEIRA; SAN-MIGUEL, MIGUEL ANGEL; DE LAZARO, SERGIO RICARDO. Surface and morphological studies of LiNbO3: p-type semiconductivity on stoichiometric surfaces. NEW JOURNAL OF CHEMISTRY, v. 45, n. 36, AUG 2021. (17/26105-4, 16/23891-6, 20/03780-0, 13/07296-2)

DA SILVEIRA LACERDA, LUIS HENRIQUE; SAN-MIGUEL, MIGUEL A.. DFT approaches unraveling the surface and morphological properties of MnMoO4. Applied Surface Science, v. 567, NOV 30 2021. (20/03780-0, 13/07296-2, 16/23891-6, 17/26105-4)

DA SILVEIRA LACERDA, LUIS HENRIQUE; LONGO, ELSON; ANDRES, JUAN; SAN-MIGUEL, MIGUEL ANGEL. A diagnosis approach for semiconductor properties evaluation from ab initio calculations: Ag-based materials investigation. Journal of Solid State Chemistry, v. 305, JAN 2022. (16/23891-6, 17/26105-4, 20/03780-0, 13/07296-2)

DA SILVEIRA LACERDA, LUIS HENRIQUE; SAN-MIGUEL, MIGUEL ANGEL. Unraveling the MnMnO4 polymorphism: a comprehensive DFT investigation of alpha, beta, and omega phases. Journal of Materials Science, v. 57, n. 22, p. 18-pg., 2022-05-23. (17/26105-4, 16/23891-6, 13/07296-2, 20/03780-0)

LACERDA, L. H. S.; LAZARO, SERGIO RICARDO DE. Surface and morphology investigation of FeCrO₃ material in ilmenite-, corundum- and lithium niobate- polymorphs. SURFACES AND INTERFACES, v. 22, p. 12-pg., 2021-02-01. (16/23891-6, 20/03780-0)

DA SILVEIRA LACERDA, LUIS HENRIQUE; DE LAZARO, SERGIO RICARDO. Magneto-optical coupling and Kerr effect in PbNiO3, PbCrO3, and PbMnO3 multiferroics: An excited-states approach. Journal of Magnetism and Magnetic Materials, v. 514, p. 8-pg., 2020-11-15. (16/23891-6, 20/03780-0)

LIPSKY, FELIPE; DA SILVEIRA LACERDA, LUIS HENRIQUE; DE LAZARO, SERGIO RICARDO; LONGO, ELSON; ANDRES, JUAN; SAN-MIGUEL, MIGUEL ANGEL. Unraveling the relationship between exposed surfaces and the photocatalytic activity of Ag3PO4: an in-depth theoretical investigation. RSC ADVANCES, v. 10, n. 51, p. 30640-30649, AUG 19 2020. (13/07296-2, 16/23891-6, 20/03780-0)