Mixtures of MgO-TiO2 powders were mechanically activated in a planetary ball mill for time interval from 0 to 120 minutes. On thus obtained powders, structural investigations have been performed. N2 adsorption method was used to determine the BET specific surface area and pore size distribution. Unusual results are obtained: specific surface area continuously decreases up to 40 minutes of activation and after that increases, reaching its minimum value of 4.4 m2/g. The influence of mechanical activation on lattice vibrational spectra was examined by Raman spectroscopy at room temperatures. The differential thermal analysis has been performed in order to investigate thermal behavior of the mixtures, indicating at several endothermal peaks in range of RT to 1100oC. SEM gave information about changes in microstructures, showing the clear decrease in particle size

Filipović, Suzana

Kosanović, Darko

Krstić, J.

Maričić, Aleksa

Obradović, Nina

Pavlović, Vladimir B.

Ristić, Momčilo M.

Šćepanović, M.

Krstić, Jugoslav

 CER - Central Repository of the Institute of Chemistry;  Technology and Metallurgy

THIRTEENTH ANNUAL CONFERENCE  
 
YUCOMAT 2011 
Hunguest Hotel Sun Resort Herceg Novi, Montenegro,  
September 5-9, 2011 
http://www.mrs-serbia.org.rs 
 
 
 
 
Programme  
and  
The Book of Abstracts 
 
 
 
Organised by: 
Materials Research Society of Serbia 
 
 
under the auspices of 
Federation of European Material Societies 
and 
Materials Research Society 
Title:  THE THIRTEENTH ANNUAL CONFERENCE 
YUCOMAT 2011 
Programme and The Book of Abstracts 
 
 
 
Publisher: Materials Research Society of Serbia 
  Knez Mihailova 35/IV, 11000 Belgrade, Serbia 
  Phone: +381 11 2185-437; Fax: + 381 11 2185-263 
  http://www.mrs-serbia.org.rs 
 
 
 
 
Editor:  Prof. Dr. Dragan P. Uskoković 
 
Technical editor:  Aleksandra Stojičić 
 
Cover page:  Aleksandra Stojičić and Milica Ševkušić 
 
 
 
 
Copyright © 2011 Materials Research Society of Serbia 
 
 
Acknowledgment:  
   
 
 
 
Printed in: Biro Konto 
  Sutorina bb, Igalo – Herceg Novi, Montenegro  
  Phones: +382-31-670123, 670025, E-mail: bkonto@t-com.me 
  Circulation: 250 copies. The end of printing: August 2011 
THIRTEENTH ANNUAL CONFERENCE 
YUCOMAT 2011 
Herceg Novi, September 5-9, 2011 
P.S.A.44. 
CHANGES IN THE ELECTRONIC STRUCTURE DURING THE HYDROGEN-
INDUCED LITHIUM AMIDE/IMIDE TRANSFORMATION 
 
N. Ivanović1, I. Radisavljević1, N. Novaković1, B. Paskaš-Mamula1, D. Colognesi2 
1Institute of Nuclear Sciences “Vinča”, Belgrade, Serbia, 2Istituto dei Sistemi Complessi, 
Consiglio Nazionale delle Ricerche, esto Fiorentino (FI), Italy 
 
The reversible transformation of lithium amide (LiNH2) into lithium imide (Li2NH) during 
the absorption/desorption of hydrogen (H) is a potentially important process for H storage 
applications. However, its investigation is difficult due to the competition of many complicated 
Li2NH structures with ground state energies very close to one another. In order to establish the 
most probable pathways of the transformation, we have examined the changes in electronic 
structure of all the relevant molecular species and clusters involved in the processes, using ab-
initio calculations based either on the linear combination of atomic orbitals (LCAO), or a real-
space Green’s function formalism. The influence of the replacement of Li with some other 
elements of interest on the system behaviour has been also investigated in this sense. The cluster 
calculations were conducted so to link the results obtained for molecules and the density 
functional theory (DFT) calculations of various crystal structures appearing as the end-points of 
the process. In this way, an atomic-level insight into the changes of the electronic structure 
during the H-induced LiNH2/Li2NH transformation has been obtained. Calculations have 
revealed that the changes of particular molecular and cluster structures have a determining role 
during the transformation, and that the appearance of several Li2NH structures is the long-range 
ordering response to particular local ordering possibilities during the process. 
 
P.S.A.45. 
STRUCTURAL CHARACTERIZATION OF MECHANICALLY ACTIVATED  
MgO-TiO2 SYSTEM 
 
S. Filipović1, N. Obradović1, J. Krstić2, D. Kosanović1, M. Šćepanović3, 
V. Pavlović1, A. Maričić4, M. M. Ristić5 
1Institute of Technical Sciences of SASA, Belgrade, Serbia, 2Institute of Chemistry, Technology 
and Metallurgy, Department of Catalysis and Chemical Engineering, Belgrade, Serbia, 3Center 
for Solid State Physics and New Materials, Institute of Physics, Belgrade, Serbia, 4Technical 
Faculty Čačak, Čačak, Serbia, 5Serbian Academy of Sciences and Arts, Belgrade, Serbia 
 
Mixtures of MgO-TiO2 powders were mechanically activated in a planetary ball mill for 
time interval from 0 to 120 minutes. On thus obtained powders, structural investigations have 
been performed. N2 adsorption method was used to determine the BET specific surface area and 
pore size distribution. Unusual results are obtained: specific surface area continuosly decreases 
up to 40 minutes of activation and after that increases, reaching its minimun value of 4.4 m2/g. 
The influence of mechanical activation on lattice vibrational spectra was examined by Raman 
spectroscopy at room temperatures. The differential thermal analysis has been performed in 
order to investigate thermal behavior of the mixtures, indicating at several endothermal peaks in 
range of RT to 1100oC. SEM gave information about changes in microstructures, showing the 
clear decrease in particle size.   
 101


English

Structural characterization of mechanically activated MgO-TiO2 system

Serbian Academy of Science and Arts Digital Archive (DAIS)

THIRTEENTH ANNUAL CONFERENCE   YUCOMAT 2011 Hunguest Hotel Sun Resort Herceg Novi, Montenegro,  September 5-9, 2011 http://www.mrs-serbia.org.rs     Programme  and  The Book of Abstracts    Organised by: Materials Research Society of Serbia   under the auspices of Federation of European Material Societies and Materials Research Society Title:  THE THIRTEENTH ANNUAL CONFERENCE YUCOMAT 2011 Programme and The Book of Abstracts    Publisher: Materials Research Society of Serbia   Knez Mihailova 35/IV, 11000 Belgrade, Serbia   Phone: +381 11 2185-437; Fax: + 381 11 2185-263   http://www.mrs-serbia.org.rs     Editor:  Prof. Dr. Dragan P. Uskoković  Technical editor:  Aleksandra Stojičić  Cover page:  Aleksandra Stojičić and Milica Ševkušić     Copyright © 2011 Materials Research Society of Serbia   Acknowledgment:        Printed in: Biro Konto   Sutorina bb, Igalo – Herceg Novi, Montenegro    Phones: +382-31-670123, 670025, E-mail: bkonto@t-com.me   Circulation: 250 copies. The end of printing: August 2011 THIRTEENTH ANNUAL CONFERENCE YUCOMAT 2011 Herceg Novi, September 5-9, 2011 P.S.A.44. CHANGES IN THE ELECTRONIC STRUCTURE DURING THE HYDROGEN-INDUCED LITHIUM AMIDE/IMIDE TRANSFORMATION  N. Ivanović1, I. Radisavljević1, N. Novaković1, B. Paskaš-Mamula1, D. Colognesi2 1Institute of Nuclear Sciences “Vinča”, Belgrade, Serbia, 2Istituto dei Sistemi Complessi, Consiglio Nazionale delle Ricerche, esto Fiorentino (FI), Italy  The reversible transformation of lithium amide (LiNH2) into lithium imide (Li2NH) during the absorption/desorption of hydrogen (H) is a potentially important process for H storage applications. However, its investigation is difficult due to the competition of many complicated Li2NH structures with ground state energies very close to one another. In order to establish the most probable pathways of the transformation, we have examined the changes in electronic structure of all the relevant molecular species and clusters involved in the processes, using ab-initio calculations based either on the linear combination of atomic orbitals (LCAO), or a real-space Green’s function formalism. The influence of the replacement of Li with some other elements of interest on the system behaviour has been also investigated in this sense. The cluster calculations were conducted so to link the results obtained for molecules and the density functional theory (DFT) calculations of various crystal structures appearing as the end-points of the process. In this way, an atomic-level insight into the changes of the electronic structure during the H-induced LiNH2/Li2NH transformation has been obtained. Calculations have revealed that the changes of particular molecular and cluster structures have a determining role during the transformation, and that the appearance of several Li2NH structures is the long-range ordering response to particular local ordering possibilities during the process.  P.S.A.45. STRUCTURAL CHARACTERIZATION OF MECHANICALLY ACTIVATED  MgO-TiO2 SYSTEM  S. Filipović1, N. Obradović1, J. Krstić2, D. Kosanović1, M. Šćepanović3, V. Pavlović1, A. Maričić4, M. M. Ristić5 1Institute of Technical Sciences of SASA, Belgrade, Serbia, 2Institute of Chemistry, Technology and Metallurgy, Department of Catalysis and Chemical Engineering, Belgrade, Serbia, 3Center for Solid State Physics and New Materials, Institute of Physics, Belgrade, Serbia, 4Technical Faculty Čačak, Čačak, Serbia, 5Serbian Academy of Sciences and Arts, Belgrade, Serbia  Mixtures of MgO-TiO2 powders were mechanically activated in a planetary ball mill for time interval from 0 to 120 minutes. On thus obtained powders, structural investigations have been performed. N2 adsorption method was used to determine the BET specific surface area and pore size distribution. Unusual results are obtained: specific surface area continuosly decreases up to 40 minutes of activation and after that increases, reaching its minimun value of 4.4 m2/g. The influence of mechanical activation on lattice vibrational spectra was examined by Raman spectroscopy at room temperatures. The differential thermal analysis has been performed in order to investigate thermal behavior of the mixtures, indicating at several endothermal peaks in range of RT to 1100oC. SEM gave information about changes in microstructures, showing the clear decrease in particle size.    101

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Structural characterization of mechanically activated MgO-TiO2 system

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