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In silico study and experimental evaluation of the solution combustion synthesized manganese oxide (MnO2) nanoparticles.

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Title: In silico study and experimental evaluation of the solution combustion synthesized manganese oxide (MnO2) nanoparticles.
Authors: Mollaei, Z.1 (AUTHOR), Kermani, F.1 (AUTHOR), Moosavi, F.2 (AUTHOR), Kargozar, S.3 (AUTHOR), Khakhi, J. Vahdati1 (AUTHOR), Mollazadeh, S.1 (AUTHOR) Mollazadeh.b@um.ac.ir
Source: Ceramics International. Jan2022, Vol. 48 Issue 2, p1659-1672. 14p.
Subjects: Manganese oxides, Self-propagating high-temperature synthesis, Combustion, Nanoparticles, Phase transitions
Abstract: An innovative system was proposed to overcome the major problem of particles' agglomeration during the solution combustion synthesis (SCS) process by using external oxygen sources, named OSCS. The effect of self-sustained exothermic SCS and OSCS process parameters on the structural properties and antioxidant activity of β-MnO 2 nanoparticles were investigated theoretically and experimentally. According to ab-initio molecular dynamic (AIMD), molecular dynamic (MD) simulations and experimental results, the crystallographic parameters, kinetic of phase transformation, thermal stability, microstructure, and the super-lattice defects of SCS and OSCS synthesized β-MnO 2 nanoparticles relied on the high established vacuum during the process. Interestingly, the specific surface area (S BET) of the OSCS products was increased ∼ 4 times, and particle size and band-gap (E g) were significantly decreased. The results showed the synthesized β-MnO 2 nanoparticles were non-toxic with a high potential against free radicals; the calculated adsorption energy of O 2 on the (110) surface of the standard and SCS synthesized β-MnO 2 was about 0.19 and 6.85 eV, respectively. [Display omitted] • The effect of the SCS condition on the structural parameter of β- MnO 2 was explored. • The oxygen-assisted SCS (OSCS) method was introduced. • Single-phase β-MnO 2 nanoparticles were synthesized using the developed OSCS method. • The mechanism behind the great performance of synthesized β- MnO 2 was discussed. [ABSTRACT FROM AUTHOR]
Copyright of Ceramics International is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
An: 153851542
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  Label: Title
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  Data: In silico study and experimental evaluation of the solution combustion synthesized manganese oxide (MnO2) nanoparticles.
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  Data: <searchLink fieldCode="AR" term="%22Mollaei%2C+Z%2E%22">Mollaei, Z.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Kermani%2C+F%2E%22">Kermani, F.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Moosavi%2C+F%2E%22">Moosavi, F.</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Kargozar%2C+S%2E%22">Kargozar, S.</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Khakhi%2C+J%2E+Vahdati%22">Khakhi, J. Vahdati</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Mollazadeh%2C+S%2E%22">Mollazadeh, S.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> Mollazadeh.b@um.ac.ir</i>
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  Data: <searchLink fieldCode="JN" term="%22Ceramics+International%22">Ceramics International</searchLink>. Jan2022, Vol. 48 Issue 2, p1659-1672. 14p.
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  Data: <searchLink fieldCode="DE" term="%22Manganese+oxides%22">Manganese oxides</searchLink><br /><searchLink fieldCode="DE" term="%22Self-propagating+high-temperature+synthesis%22">Self-propagating high-temperature synthesis</searchLink><br /><searchLink fieldCode="DE" term="%22Combustion%22">Combustion</searchLink><br /><searchLink fieldCode="DE" term="%22Nanoparticles%22">Nanoparticles</searchLink><br /><searchLink fieldCode="DE" term="%22Phase+transitions%22">Phase transitions</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: An innovative system was proposed to overcome the major problem of particles' agglomeration during the solution combustion synthesis (SCS) process by using external oxygen sources, named OSCS. The effect of self-sustained exothermic SCS and OSCS process parameters on the structural properties and antioxidant activity of β-MnO 2 nanoparticles were investigated theoretically and experimentally. According to ab-initio molecular dynamic (AIMD), molecular dynamic (MD) simulations and experimental results, the crystallographic parameters, kinetic of phase transformation, thermal stability, microstructure, and the super-lattice defects of SCS and OSCS synthesized β-MnO 2 nanoparticles relied on the high established vacuum during the process. Interestingly, the specific surface area (S BET) of the OSCS products was increased ∼ 4 times, and particle size and band-gap (E g) were significantly decreased. The results showed the synthesized β-MnO 2 nanoparticles were non-toxic with a high potential against free radicals; the calculated adsorption energy of O 2 on the (110) surface of the standard and SCS synthesized β-MnO 2 was about 0.19 and 6.85 eV, respectively. [Display omitted] • The effect of the SCS condition on the structural parameter of β- MnO 2 was explored. • The oxygen-assisted SCS (OSCS) method was introduced. • Single-phase β-MnO 2 nanoparticles were synthesized using the developed OSCS method. • The mechanism behind the great performance of synthesized β- MnO 2 was discussed. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Ceramics International is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.ceramint.2021.09.245
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      – Code: eng
        Text: English
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        PageCount: 14
        StartPage: 1659
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        Type: general
      – SubjectFull: Self-propagating high-temperature synthesis
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      – SubjectFull: Combustion
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      – SubjectFull: Nanoparticles
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      – SubjectFull: Phase transitions
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      – TitleFull: In silico study and experimental evaluation of the solution combustion synthesized manganese oxide (MnO2) nanoparticles.
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              Text: Jan2022
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