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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]
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Database: Engineering Source
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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]
ISSN:02728842
DOI:10.1016/j.ceramint.2021.09.245