Advanced search
Start date
Betweenand

Modeling and simulations of porous inorganic nanotubes functionalization

Abstract

The modeling and computational simulation applied to materials science and technology and executed from electronic structure methods have assumed an important role not only in the aid of information and interpretations obtained from experimental research, but also on the possibility of rationally predicting the properties of materials, which has contributed to guide possible paths for applications in several areas of science.In this context, systems similar to those of carbon nanotubes is of particular interest, which has been the subject of research with a growing interest in the search for the most varied applications, which range from electronics to biomaterials.Due to the search for materials with similar morphology to graphene and carbon nanotubes, similar inorganic structures to graphene were synthesized, such as silicene, germanene, stanine, and hexagonal boron nitride. In particular, porous graphene (PG) has been synthesized and based on this observation, a new structure, called grafenylene (GP), which is a semiconductor, considered as an alternative to graphene. In this sense, based on these observations, the present project aims to develop theoretical models applying the Functional Density Theory to periodic models to analyze the structural properties and optical properties of nanotubes generated from surfaces similar to PG and GP for the ZnO, ZnS, GaN e TiO2, and compare the results obtained with their respective pore-free nanotubes, functionalizing them through interfaces with other systems of the same crystalline structure, such as, ZnO/GaN e, ZnO/ZnS and also by rare earth doping and adsorption of gases, such as NH3, NH2, CO e CO2. In the end, it is expected to determine a methodology for the functionalization and also to point out new properties or even those that can be intensified, thus being able to direct experimentalists and new applications. (AU)

Articles published in Agência FAPESP Newsletter about the research grant:
Articles published in other media outlets (0 total):
More itemsLess items
VEICULO: TITULO (DATA)
VEICULO: TITULO (DATA)

Scientific publications (34)
(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)
SOUZA, JULIANA KELLY D.; DUARTE, THIAGO M.; GARCIA DOS SANTOS, IEDA MARIA; SAMBRANO, JULIO RICARDO; MAIA, ARY DA SILVA; ALBUQUERQUE, ANDERSON DOS REIS. Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties. Physical Chemistry Chemical Physics, v. 22, n. 29, p. 16562-16570, . (13/07296-2, 19/08928-9)
FABRIS, GUILHERME S. L.; PASKOCIMAS, CARLOS A.; SAMBRANO, JULIO R.; PAUPITZ, RICARDO. New 2D nanosheets based on the octa-graphene. Journal of Solid State Chemistry, v. 290, . (19/08928-9, 18/03961-5, 13/07296-2)
FERRER, MATEUS M.; FABRIS, GUILHERME S. L.; DE FARIA, V, BRUNO; MARTINS, JOAO B. L.; MOREIRA, MARIO L.; SAMBRANO, JULIO R.. Quantitative evaluation of the surface stability and morphological changes of Cu2O particles. HELIYON, v. 5, n. 10, . (19/08928-9, 16/07476-9, 13/07296-2)
ALVES, GUSTAVO A. S.; CENTURION, HIGOR A.; SAMBRANO, JULIO R.; FERRER, MATEUS M.; GONCALVES, V, RENATO. Band Gap Narrowing of Bi-Doped NaTaO3 for Photocatalytic Hydrogen Evolution under Simulated Sunlight: A Pseudocubic Phase Induced by Doping. ACS APPLIED ENERGY MATERIALS, v. 4, n. 1, p. 671-679, . (19/08928-9, 18/25705-0, 17/18716-3)
FABRIS, GUILHERME S. L.; MARANA, NAIARA L.; LARANJEIRA, JOSE A. S.; LONGO, ELSON; SAMBRANO, JULIO R.. New two-dimensional zinc oxide nanosheets: Properties, stability, and interconversion. Materials Letters, v. 275, . (19/08928-9, 13/07296-2, 19/12430-6)
LARANJEIRA, J. A. S.; FABRIS, G. S. L.; FERRER, M. M.; ALBUQUERQUE, A. R.; SAMBRANO, J. R.. Morphological Transformation Network of Nanoparticles via DFT Simulations. Crystal Growth & Design, v. 20, n. 7, p. 4600-4611, . (19/08928-9, 13/07296-2)
RODRIGUES, JOAO E. F. S.; FERRER, MATEUS M.; MOREIRA, MARIO L.; SAMBRANO, JULIO R.; COSTA, RENILTON C.; RODRIGUES, ARIANO D.; PIZANI, PAULO S.; HUTTEL, Y.; ALONSO, JOSE A.; PECHARROMAN, CARLOS. Unveiling the infrared complex dielectric function of ilmenite CdTiO3. Journal of Alloys and Compounds, v. 813, . (19/08928-9, 13/07296-2, 13/07793-6)
SUZUKI, V. Y.; AMORIN, L. H. C.; DE PAULA, N. H.; ALBUQUERQUE, A. R.; LI, M. SIU; SAMBRANO, J. R.; LONGO, E.; LA PORTA, F. A.. New insights into the nature of the bandgap of CuGeO3 nanofibers: Synthesis, electronic structure, and optical and photocatalytic properties. MATERIALS TODAY COMMUNICATIONS, v. 26, . (13/07296-2, 19/08928-9)
DE LIMA, BRUNO SANCHES; MARTINEZ-ALANIS, PAULINA R.; GUELL, FRANK; DOS SANTOS SILVA, WEVERTON ALISON; BERNARDI, MARIA I. B.; MARANA, NAIARA L.; LONGO, ELSON; SAMBRANO, JULIO R.; MASTELARO, VALMOR R.. Experimental and Theoretical Insights into the Structural Disorder and Gas Sensing Properties of ZnO. ACS APPLIED ELECTRONIC MATERIALS, v. 3, n. 3, p. 1447-1457, . (13/07296-2, 19/12430-6, 16/25500-4, 18/07517-2, 19/22899-1, 19/08928-9)
FABRIS, GUILHERME DA SILVA LOPES; ALBUQUERQUE, ANDERSON DOS REIS; DOVESI, ROBERTO; SAMBRANO, JULIO RICARDO. A promising carbon-based nanosheet as a suitable Na-anode material. MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, v. 268, . (13/07296-2, 19/08928-9)
MARANA, NAIARA LETICIA; NOEL, YVES; SAMBRANO, JULIO RICARDO; RIBALDONE, CHIARA; CASASSA, SILVIA. Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes. Journal of Physical Chemistry A, v. 125, n. 18, p. 4003-4012, . (19/08928-9, 19/12430-6, 13/07296-2, 16/25500-4)
ZOSIAMLIANA, R.; CHETTRI, B.; FABRIS, G. S. L.; SAMBRANO, J. R.; ABDULLAEV, SHERZOD; ABDURAKHMANOV, G.; RAI, D. P.. Electronic, mechanical and piezoelectric properties of glass-like complex Na2Si1-xGexO3 (x=0.0, 0.25, 0.50, 0.75, 1.0). RSC ADVANCES, v. 12, n. 42, p. 13-pg., . (13/07296-2, 22/03959-6, 19/08928-9)
LARANJEIRA, JOSE A. S.; FABRIS, GUILHERME S. L.; ALBUQUERQUE, ANDERSON R.; FERRER, MATEUS M.; SAMBRANO, JULIO R.. Morphological transformations mapping of CaXO4 (X = Mo or W) and their surface stability. MATERIALS TODAY COMMUNICATIONS, v. 33, p. 10-pg., . (19/08928-9, 13/07296-2, 20/01144-0, 22/03959-6)
SUZUKI, VICTOR Y.; AMORIN, LUIS H. C.; FABRIS, GUILHERME S. L.; DEY, SWAYANDIPTA; SAMBRANO, JULIO R.; COHEN, HAGAI; ORON, DAN; LA PORTA, FELIPE A.. Enhanced Photocatalytic and Photoluminescence Properties Resulting from Type-I Band Alignment in the Zn2GeO4/g-C3N4 Nanocomposites. CATALYSTS, v. 12, n. 7, p. 13-pg., . (19/08928-9, 22/03959-6, 13/07296-2)
LARANJEIRA, JOSE A. S.; AZEVEDO, SERGIO A.; DE SOUSA, ALEXSANDRO G.; FABRIS, GUILHERME S. L.; PASKOCIMAS, CARLOS A.; SAMBRANO, JULIO R.. Effects of the surface-dependent properties on the morphological modeling of SrMoO4 nanoparticles. Materials Chemistry and Physics, v. 305, p. 10-pg., . (13/07296-2, 20/01144-0, 19/08928-9)
SILVA, JERONIMO F.; FABRIS, GUILHERME S. L.; SAMBRANO, JULIO R.; ALBUQUERQUE, ANDERSON R.; MAIA, ARY S.. TOPISO3D Viewer: Enhancing Topological Analysis through 3D Isosurfaces. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 63, n. 7, p. 15-pg., . (19/08928-9, 20/10380-9, 22/03959-6, 13/07296-2, 22/00349-2)
SILVA, JERONIMO F.; FABRIS, GUILHERME S. L.; SAMBRANO, JULIO R.; ALBUQUERQUE, ANDERSON R.; MAIA, ARY S.. TOPISO3D Viewer: Enhancing Topological Analysis through 3D Isosurfaces. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. N/A, p. 15-pg., . (19/08928-9, 20/10380-9, 22/03959-6, 13/07296-2, 22/00349-2)
DE OLIVEIRA, REGIANE CRISTINA; CABRAL, LUIS; CABRAL, ANA CRISTINA; ALMEIDA, PRISCILA BARROS; TIBALDI, NICOLAS; SAMBRANO, JULIO RICARDO; SIMOES, ALEXANDRE ZIRPOLI; MACCHI, CARLOS EUGENIO; MOURA, FRANCISCO; MARQUES, GILMAR EUGENIO; et al. Charge transfer in Pr-Doped cerium oxide: Experimental and theoretical investigations. Materials Chemistry and Physics, v. 249, . (19/08928-9, 18/20729-9, 08/57872-1, 13/07296-2)
MARTINS, NICOLAS F.; FABRIS, GUILHERME S. L.; ALBUQUERQUE, ANDERSON R.; SAMBRANO, JULIO R.. A new multifunctional two-dimensional monolayer based on silicon carbide. FLATCHEM, v. 30, . (20/10380-9, 19/08928-9, 13/07296-2)
FABRIS, GUILHERME S. L.; PASKOCIMAS, CARLOS A.; SAMBRANO, JULIO R.; PAUPITZ, RICARDO. One- and two-dimensional structures based on gallium nitride. Journal of Solid State Chemistry, v. 303, . (19/08928-9, 13/07296-2, 18/03961-5)
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)
MARANA, NAIARA L.; PINHAL, GIOVANNE B.; LARANJEIRA, JOSE A. S.; BUZOLIN, PRESCILA G. C.; LONGO, ELSON; SAMBRANO, JULIO R.. Strain-induced novel properties of alloy nitride nanotubes. COMPUTATIONAL MATERIALS SCIENCE, v. 177, . (19/08928-9, 13/07296-2, 16/25500-4)
FERRER, MATEUS M.; SAMBRANO, JULIO R.; HERNANDES, ANTONIO C.; RODRIGUES, JOAO E. F. S.. Optical phonon modes in 1:2 ordered trigonal Ba3MgNb2O9 perovskite: Synergy of both classical and quantum methods. Journal of Raman Spectroscopy, v. 51, n. 7, . (19/08928-9, 13/07296-2)
DE OLIVEIRA, REGIANE CRISTINA; PONTES RIBEIRO, RENAN AUGUSTO; CRUVINEL, GUILHERME HENRIQUE; CIOLA AMORESI, RAFAEL APARECIDO; CARVALHO, MARIA HELENA; APARECIDO DE OLIVEIRA, ADILSON JESUS; DE OLIVEIRA, MARISA CARVALHO; DE LAZARO, SERGIO RICARDO; DA SILVA, LUIS FERNANDO; CATTO, ARIADNE CRISTINA; et al. Role of Surfaces in the Magnetic and Ozone Gas-Sensing Properties of ZnFe2O4 Nanoparticles: Theoretical and Experimental Insights. ACS APPLIED MATERIALS & INTERFACES, v. 13, n. 3, p. 4605-4617, . (19/08928-9, 08/57872-1, 17/19143-7)
IANI, ISABELA M.; TEODORO, VINICIUS; MARANA, NAIARA L.; COLETO JR, UBIRAJARA; SAMBRANO, JULIO R.; SIMOES, ALEXANDRE Z.; TEODORO, MARCIO D.; LONGO, ELSON; PERAZOLLI, LEINIG A.; AMORESI, RAFAEL A. C.; et al. Cation-exchange mediated synthesis of hydrogen and sodium titanates heterojunction: Theoretical and experimental insights toward photocatalyic mechanism. Applied Surface Science, v. 538, . (13/07296-2, 19/12430-6, 19/12114-7, 17/19143-7, 17/24405-0, 19/08928-9, 16/25500-4, 18/01914-0)
FABRIS, GUILHERME S. L.; PASKOCIMAS, CARLOS A.; SAMBRANO, JULIO R.; PAUPITZ, RICARDO. A promising nanoporous AlxGa(1-x)N nanosheet based on octagraphene. Materials Letters, v. 284, n. 2, . (13/07296-2, 18/03961-5, 19/08928-9)
MARANA, NAIARA L.; PINHAL, GIOVANNE B.; CASASSA, SILVIA; SAMBRANO, JULIO R.. AlGaN double-walled nanotubes as ammonia gas sensor. Journal of Solid State Chemistry, v. 292, . (16/25500-4, 19/08928-9, 19/12430-6)
MARANA, NAIARA L.; CASASSA, SILVIA; SAMBRANO, JULIO R.. Piezoelectricity induced by gaseous molecules adsorbed on ZnO nanotubes. MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, v. 281, p. 7-pg., . (19/08928-9, 19/12430-6, 16/25500-4)
AZEVEDO, SERGIO A.; LARANJEIRA, JOSE A. S.; URURI, JESUS L. P.; LONGO, ELSON; SAMBRANO, JULIO R.. An accurate computational model to study the Ag-doping effect on SrTiO3. COMPUTATIONAL MATERIALS SCIENCE, v. 214, p. 8-pg., . (19/08928-9, 20/01144-0, 22/03959-6, 20/10380-9, 13/07296-2)
AZEVEDO, SERGIO A.; LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS F.; SAMBRANO, JULIO R.. Ag doping effect on electronic and thermoelectric properties of SrTiO3 (001) surface. COMPUTATIONAL MATERIALS SCIENCE, v. 227, p. 10-pg., . (22/03959-6, 13/07296-2, 20/10380-9, 19/08928-9)
FABRIS, GUILHERME S. L.; PASKOCIMAS, CARLOS A.; SAMBRANO, JULIO R.; PAUPITZ, RICARDO. A promising nanoporous AlxGa(1-x)N nanosheet based on octagraphene. Materials Letters, v. 284, p. 4-pg., . (18/03961-5, 13/07296-2, 19/08928-9)
RODRIGUES, JOAO ELIAS F. S.; GAINZA, JAVIER; SERRANO-SANCHEZ, FEDERICO; FERRER, MATEUS M.; FABRIS, GUILHERME S. L.; SAMBRANO, JULIO R.; NEMES, NORBERT M.; MARTINEZ, JOSE L.; POPESCU, CATALIN; ALONSO, JOSE A.. Unveiling the Structural Behavior under Pressure of Filled M0.5Co4Sb12 (M = K, Sr, La, Ce, and Yb) Thermoelectric Skutterudites. Inorganic Chemistry, v. 60, n. 10, p. 7413-7421, . (19/08928-9)
FABRIS, G. S. L.; AZEVEDO, D. H. M.; ALVES, A. C.; PASKOCIMAS, C. A.; SAMBRANO, J. R.; CORDEIRO, J. M. M.. DFT studies on PbO2 and binary PbO2/SnO2 thin films. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, v. 136, . (19/08928-9)
MARTINS, NICOLAS F.; FABRIS, GUILHERME S. L.; MAIA, ARY S.; ALBUQUERQUE, ANDERSON R.; SAMBRANO, JULIO R.. Inorganic graphenylene-like silicon carbide as anode material for Na batteries. FLATCHEM, v. 35, p. 8-pg., . (22/03959-6, 19/08928-9, 13/07296-2, 22/00349-2, 20/10380-9)

Please report errors in scientific publications list using this form.