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Redox reactions of gases by the catalyst TiO2 with Cerium-doped atoms: a computational study


The computational simulation through electronic structure methods can assist and provide relevant information used as complementary to those obtained through experimental techniques and has contributed to the improvement in applications in Materials Science and Engineering. In general their results normally supplement or sustain the information obtained through experiments, but in many cases they are able to help predict phenomena initially unnoticed or even phenomena not obtained through experimental techniques. Particularly, we highlight the materials whose potential is ruled by structural and electronic characteristics of bulk and its surfaces. Detailed knowledge of such characteristics as well as the reaction mechanisms that occur on their surfaces can provide important information for the understanding and the development of new and sophisticated devices with technological applications.In this context, this project aims to study the mechanism of redox reactions of gases by the catalyst TiO2 with Cerium-doped atoms, seeking for an interpretation by means of thermodynamic, electronic and structural properties in order to check the effect of adding energy dispersion in crystal under the reaction coordinates and the influence of native point defects and defects resulting from Cerium-doping in bulk and on surfaces of TiO2. (AU)

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Scientific publications (11)
(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)
DUARTE, THIAGO M.; BUZOLIN, PRESCILA G. C.; SANTOS, IEDA M. G.; LONGO, ELSON; SAMBRANO, JULIO R.. Choice of hybrid functional and basis set optimization to calculate the structural, electronic, mechanical, and vibrational properties of BaSnO3. THEORETICAL CHEMISTRY ACCOUNTS, v. 135, n. 6, . (13/19289-0, 13/07296-2)
AMADOR, DAVI H. T.; DE OLIVEIRA, HEIBBE C. B.; SAMBRANO, JULIO R.; GARGANO, RICARDO; DE MACEDO, LUIZ GUILHERME M.. 4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra. Chemical Physics Letters, v. 662, p. 169-175, . (16/07476-9, 13/19289-0)
LA PORTA, F. A.; ANDRES, J.; VISMARA, M. V. G.; GRAEFF, C. F. O.; SAMBRANO, J. R.; LI, M. S.; VARELA, J. A.; LONGO, E.. Correlation between structural and electronic order-disorder effects and optical properties in ZnO nanocrystals. JOURNAL OF MATERIALS CHEMISTRY C, v. 2, n. 47, p. 10164-10174, . (13/19289-0, 13/07296-2)
LA PORTA, FELIPE A.; GRACIA, LOURDES; ANDRES, JUAN; SAMBRANO, JULIO R.; VARELA, JOSE A.; LONGO, ELSON. A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions. Journal of the American Ceramic Society, v. 97, n. 12, p. 4011-4018, . (13/19289-0, 13/07296-2)
MARANA, NAIARA L.; CASASSA, SILVIA; LONGO, ELSON; SAMBRANO, JULIO R.. Structural, Electronic, Vibrational, and Topological Analysis of Single-Walled Zinc Oxide Nanotubes. Journal of Physical Chemistry C, v. 120, n. 12, p. 6814-6823, . (13/19289-0, 13/19713-7, 13/07296-2)
FERRER, MATEUS M.; DE SANTANA, YURI V. B.; RAUBACH, CRISTIANE W.; LA PORTA, FELIPE A.; GOUVEIA, AMANDA F.; LONGO, ELSON; SAMBRANO, JULIO R.. Europium doped zinc sulfide: a correlation between experimental and theoretical calculations. Journal of Molecular Modeling, v. 20, n. 8, . (13/19289-0, 12/07967-1, 13/07296-2, 12/14468-1, 12/22823-6)
LA PORTA, F. A.; ANDRES, J.; LI, M. S.; SAMBRANO, J. R.; VARELA, J. A.; LONGO, E.. Zinc blende versus wurtzite ZnS nanoparticles: control of the phase and optical properties by tetrabutylammonium hydroxide. Physical Chemistry Chemical Physics, v. 16, n. 37, p. 20127-20137, . (13/19289-0, 13/07296-2)
MARANA, NAIARA L.; ALBUQUERQUE, ANDERSON R.; LA PORTA, FELIPE A.; LONGO, ELSON; SAMBRANO, JULIO R.. Periodic density functional theory study of structural and electronic properties of single-walled zinc oxide and carbon nanotubes. Journal of Solid State Chemistry, v. 237, p. 36-47, . (13/19289-0, 13/19713-7, 13/07296-2)
FERRER, MATEUS M.; RODRIGUES, JOAO ELIAS F. S.; ALMEIDA, MARCIO A. P.; MOURA, FRANCISCO; LONGO, ELSON; PIZANI, PAULO S.; SAMBRANO, JULIO R.. Theoretical methods for calculations of optical phonons in BiOBr: Analysis and correction of propagated errors. Journal of Raman Spectroscopy, v. 49, n. 8, p. 1356-1363, . (16/07476-9, 13/07793-6, 13/19289-0)
BARBOSA, MATHEUS DE AQUINO; LOPES FABRIS, GUILHERME DA SILVA; FERRER, MATEUS MENEGHETTI; MARCELINO DE AZEVEDO, DOUGLAS HENRIQUE; SAMBRANO, JULIO RICARDO. Computational Simulations of Morphological Transformations by Surface Structures: The Case of Rutile TiO2 phase. MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS, v. 20, n. 4, p. 920-925, . (16/07476-9, 13/07296-2, 13/19289-0)
MAUL, J.; SANTOS, I. M. G.; SAMBRANO, J. R.; ERBA, A.. Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations. THEORETICAL CHEMISTRY ACCOUNTS, v. 135, n. 2, . (13/19289-0, 13/07296-2)

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