Nano-crystalline porous anatase TiO2 for environmental applications: Synthesis process and transport characteristics study
The widespread application of titanium dioxide (TiO2) results from its multifunctional properties rendering it as one of the most investigated metal oxides. The aim of the current project is to establish nano-crystalline porous anatase TiO2 for environmental technologies, specifically to pollutant detection and solar energy capture technologies. This will be achieved through combined experimental-simulation-theory efforts addressing coarse-grained models and verification through dedicated measurements.

Principal Investigators

Igor Stankovic (CoPI)
 Scientific Computing Laboratory Belgrade, Serbia
Zorana Dohcevic-Mitrovic (CoPI)
 Center for Solid State Physics & New Materials Belgrade, Serbia
Martin Kroger (PI)
 Polymer Physics, ETH Zurich, Switzerland

Investigators

Zoran V. Popovic
 Center for Solid State Physics & New Materials Belgrade, Serbia
Alexsandar Golubovic
 Center for Solid State Physics & New Materials Belgrade, Serbia
Maja Scepanovic
 Center for Solid State Physics & New Materials Belgrade, Serbia
Mirjana Grujic-Brojcin
 Center for Solid State Physics & New Materials Belgrade, Serbia
Alexsandar Belic
 Scientific Computing Laboratory Belgrade, Serbia
Slobodan Vrhovac
 Scientific Computing Laboratory Belgrade, Serbia

Involved Students
Sonja Askrabic
 Center for Solid State Physics & New Materials Belgrade, Serbia
Milan Zezelj
 Scientific Computing Laboratory Belgrade, Serbia
Dusan Vudragovic
 Scientific Computing Laboratory Belgrade, Serbia
Jelena Smiljanic
 Scientific Computing Laboratory Belgrade, Serbia
Jaksa Vucicevic
 Scientific Computing Laboratory Belgrade, Serbia
Milos Radonjic
 Scientific Computing Laboratory Belgrade, Serbia
Marko Mladenovic
 Scientific Computing Laboratory Belgrade, Serbia

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Titanium dioxide (TiO2) is an important photo catalyst due to its strong oxidizing power, non-toxicity and long-term photo stability. The interest in nano-crystalline anatase TiO2 has been driven by its potential for a variety of technological applications including photo catalysis, electrochemical solar cells, optoelectronic devices, chemical sensors, and dielectric material of thin-film capacitors. Together with cerium dioxide (CeO2), porous TiO2 is seen as a material for the production of molecular hydrogen from water using sun energy in a photo catalytic reaction process. In addition, nanocrystalline anatase TiO2 is a weak magnetic semiconductor with proven room temperature ferromagnetism. This opens the possibility for the use of TiO2 in second-generation spintronic devices. Its ferromagnetic properties can be enhanced with the addition of transition metals such as iron, cobalt, or vanadium. Approximately 4 million tons of TiO2 are consumed annually worldwide. the principle use today being that of a bright white pigment.

The enumerated properties of TiO2: catalytic, porous structure, and ferromagnetism, can be fully utilized only if they are combined: (i) Applications such as pollution monitoring or leak localization in chemical plants require high sensitivity and selectivity. By discriminating between different patterns of diffusion it is possible to enable this class of sensors to recognize different molecules (ii) The distribution of TiO2 pore diameters determines the collision frequency of molecules with the pore walls and thus also the frequency of catalytic reactions. Porous media can be specifically designed and engineered so as to balance between rates of reactant inflow, chemical reaction, and outflow. (iii) In photo-hydrolysis, hydrogen is produced from solar energy. In order to achieve this ambitious goal, it is necessary not only to understand the surface interaction between TiO2 and the molecules of water, hydrogen and oxygen, but also the transport of water into the nanopores as well as the transport of oxygen and hydrogen out of them. (iv) Finally, an external magnetic field could be applied as additional parameter during the technological process in which porous TiO2 media is synthesized. If brought to application, porous structures with anisotropic geometries could be created, i.e., elongated pores in magnetic field direction. In Gräel dye solar cells, such pore geometries would lead to shorter electron diffusion paths towards the metal electrode and improve the efficiency of the whole system.

The main objectives of this project are: (1) synthesis of porous TiO2 nanocrystals through the utilization of a novel and cost effective sol-gel method and the full characterization of the obtained structural and optical properties and (2) creation of multi-scale models and simulations specifically designed for the development of environmental TiO2 based technology.


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The Proteoglycan Biglycan Enhances Antigen-Specific T Cell Activation Potentially via MyD88 and TRIF Pathways and Triggers Autoimmune Perimyocarditis
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DL Golic, G Brankovic, MP Nesic, K Vojisavljevic, A Recnik, N Daneu, S Bernik, M Scepanovic, D Poleti, Z Brankovic,
Structural characterization of self-assembled ZnO nanoparticles obtained by the sol-gel method from Zn(CH3COO)(2)center dot 2H(2)O
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Collapse of Thermoresponsive Brushes and the Tuning of Protein Adsorption
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JOURNAL OF NANOPARTICLE RESEARCH 11 (2009) 1521

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PHYSICAL REVIEW E 80 (2009) 031803

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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 131 (2009) 11841

A Golubovic, M Scepanovic, S Askrabic, M Grujic-Brojcin, Z Dohcevic-Mitrovic, A Kremenovic, ZV Popovic,
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B Matovic, Z Dohcevic-Mitrovic, M Radovic, Z Brankovic, G Brankovic, S Boskovic, ZV Popovic,
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I Loncarevic, L Budinski-Petkovic, SB Vrhovac, A Belic,
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PHYSICAL REVIEW E 80 (2009) 021115

Z Dohcevic-Mitrovic, ZV Popovic, M Scepanovic,
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ACTA PHYSICA POLONICA A 116 (2009) 36

M Grujic-Brojcin, MJ Scepanovic, ZD Dohcevic-Mitrovic, ZV Popovic,
Use of Phonon Confinement Model in Simulation of Raman Spectra of Nanostructured Materials
ACTA PHYSICA POLONICA A 116 (2009) 51

D Nesheva, MJ Scepanovic, S Askrabic, Z Levi, I Bineva, ZV Popovic,
Raman Scattering from ZnSe Nanolayers
ACTA PHYSICA POLONICA A 116 (2009) 75

M Radovic, Z Dohcevic-Mitrovic, N Paunovic, M Scepanovic, B Matovic, ZV Popovic,
Effect of Fe2+ (Fe3+) Doping on Structural Properties of CeO2 Nanocrystals
ACTA PHYSICA POLONICA A 116 (2009) 84

M Scepanovic, S Askrabic, M Grujic-Brojcin, A Golubovic, Z Dohcevic-Mitrovic, A Kremenovic, ZV Popovic,
Low-Frequency Raman Spectroscopy of Pure and La-Doped TiO2 Nanopowders Synthesized by Sol-Gel Method
ACTA PHYSICA POLONICA A 116 (2009) 99

N Lazarevic, ZV Popovic, RW Hu, C Petrovic,
Raman scattering study of the Fe1-xCoxSb2 and Fe1-xCrxSb2 (0 < x < 1) single crystals
PHYSICAL REVIEW B 80 (2009) 014302

S Askrabic, ZD Dohcevic-Mitrovic, M Radovic, M Scepanovic, ZV Popovic,
Phonon-phonon interactions in Ce0.85Gd0.15O2-delta nanocrystals studied by Raman spectroscopy
JOURNAL OF RAMAN SPECTROSCOPY 40 (2009) 650

JM Todorovic, DM Dokic, ZD Dohcevic-Mitrovic, D Mihailovic, ZV Popovic,
INVESTIGATION OF THERMOSTABILITY OF Mo6S3I6 NANOWIRES USING RAMAN SPECTROSCOPY
HEMIJSKA INDUSTRIJA 63 (2009) 217

NZ Lazarevic, ZD Dohcevic-Mitrovic, MU Grujic-Brojcin, MJ Scepanovic, MB Radovic, ZV Popovic,
DEFECT STATES IN Ce0.85Nd(Gd)(0.15)O2-delta NANO-CRYSTALS INVESTIGATED BY RAMAN SPECTROSCOPY
HEMIJSKA INDUSTRIJA 63 (2009) 221

MM Miric, MB Radovic, RB Gajic, ZD Dohcevic-Mitrovic, ZV Popovic,
CHARACTERISATION OF NANODIMENSIONAL STRUCTURES USING SPECTROSCOPIC ELLIPSOMETRY
HEMIJSKA INDUSTRIJA 63 (2009) 227

NC Karayiannis, M Laso, M Kroger,
Detailed Atomistic Molecular Dynamics Simulations of alpha-Conotoxin AuIB in Water
JOURNAL OF PHYSICAL CHEMISTRY B 113 (2009) 5016

M Scepanovic, S Askrabic, V Berec, A Golubovic, Z Dohcevic-Mitrovic, A Kremenovic, ZV Popovic,
Characterization of La-Doped TiO2 Nanopowders by Raman Spectroscopy
ACTA PHYSICA POLONICA A 115 (2009) 771

Z Lazarevic, N Romcevic, M Vijatovic, N Paunovic, M Romcevic, B Stojanovic, Z Dohcevic-Mitrovic,
Characterization of Barium Titanate Ceramic Powders by Raman Spectroscopy
ACTA PHYSICA POLONICA A 115 (2009) 808

O Peleg, M Kroger, Y Rabin,
Effect of network topology on phase separation in two-dimensional Lennard-Jones networks
PHYSICAL REVIEW E 79 (2009) 040401

S Perets, RZ Shneck, R Gajic, A Golubovic, Z Burshtein,
Vibrational spectra of sodium gadolinium tungstate NaGd(WO4)(2) single crystals: Observation of spatial dispersion
VIBRATIONAL SPECTROSCOPY 49 (2009) 110

A Golubovic, M Scepanovic, A Kremenovic, S Askrabic, V Berec, Z Dohcevic-Mitrovic, ZV Popovic,
Raman study of the variation in anatase structure of TiO2 nanopowders due to the changes of sol-gel synthesis conditions
JOURNAL OF SOL-GEL SCIENCE AND TECHNOLOGY 49 (2009) 311

Y Ding, M Kroger,
Phase Behavior and Formation Dynamics of Helically Wound Networks: Generalized Janus Chain Model
MACROMOLECULES 42 (2009) 576

K Foteinopoulou, NC Karayiannis, M Laso, M Kroger,
Structure, Dimensions, and Entanglement Statistics of Long Linear Polyethylene Chains
JOURNAL OF PHYSICAL CHEMISTRY B 113 (2009) 442

S Kostic, A Golubovic, A Valcic,
Primary and secondary dendrite spacing of Ni-based superalloy single crystals
JOURNAL OF THE SERBIAN CHEMICAL SOCIETY 74 (2009) 61

P Ilg, HC Ottinger, M Kroger,
Systematic time-scale-bridging molecular dynamics applied to flowing polymer melts
PHYSICAL REVIEW E 79 (2009) 011802

ND Kuburovic, A Golubovic, Z Todorovic, S Gasic, T Solevic,
Photocatalytic degradation of wastewater polluted by methyl-tertiary-butyl-ether using titanium-dioxide and doped titanium-dioxide
PROCEEDINGS OF THE 4TH IASME/WSEAS INTERNATIONAL CONFERENCE ON WATER RESOURCES, HYDRAULICS AND HYDROLOGY Mathematics and Computers in Science and Engineering (2009) 19

A Abedijaberi, J Soulages, M Kroger, B Khomami,
Flow of branched polymer melts in a lubricated cross-slot channel: a combined computational and experimental study
RHEOLOGICA ACTA 48 (2009) 97

A Golubovic, R Gajic, M Scepanovic,
Raman and IR Spectra of Pure and Doped Forsterite Single Crystals
SCIENCE OF SINTERING 41 (2009) 43

MJ Scepanovic, M Grujic-Brojcin, ZD Dohcevic-Mitrovic, ZV Popovic,
Characterization of Anatase TiO2 Nanopowder by Variable-Temperature Raman Spectroscopy
SCIENCE OF SINTERING 41 (2009) 67

M Laso, NC Karayiannis, K Foteinopoulou, ML Mansfield, M Kroger,
Random packing of model polymers: local structure, topological hindrance and universal scaling
SOFT MATTER 5 (2009) 1762


Selected conferences (co-)organized by project members

IWNET 2009
08 Sep - 10 Sep 2009, Eternal Spring City of Cuernavaca, Mexico

17 August 2022 mk