Ceramics International, ( ISI ), Volume (48), No (2), Year (2022-1) , Pages (1659-1672)

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

Authors: ZAHRA MOLLAEE , Farzad Kermani , Fatemeh Moosavi , Saeid Kargozar , Jalil Vahdati Khaki , Sahar Mollazadeh Beidokhti ,

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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-MnO2 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-MnO2 nanoparticles relied on the high established vacuum during the process. Interestingly, the specific surface area (SBET) of the OSCS products was increased ∼ 4 times, and particle size and band-gap (Eg) were significantly decreased. The results showed the synthesized β-MnO2 nanoparticles were non-toxic with a high potential against free radicals; the calculated adsorption energy of O2 on the (110) surface of the standard and SCS synthesized β-MnO2 was about 0.19 and 6.85 eV, respectively.

Keywords

, Solution combustion synthesis, Manganese (IV) oxide (MnO2)Simulation approach, Thermal stability, Antioxidant activity, Super-lattice defects
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@article{paperid:1086970,
author = {MOLLAEE, ZAHRA and Kermani, Farzad and Moosavi, Fatemeh and سعید کارگزار and Vahdati Khaki, Jalil and Mollazadeh Beidokhti, Sahar},
title = {In silico study and experimental evaluation of the solution combustion synthesized manganese oxide (MnO2) nanoparticles},
journal = {Ceramics International},
year = {2022},
volume = {48},
number = {2},
month = {January},
issn = {0272-8842},
pages = {1659--1672},
numpages = {13},
keywords = {Solution combustion synthesis; Manganese (IV) oxide (MnO2)Simulation approach; Thermal stability; Antioxidant activity; Super-lattice defects},
}

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%0 Journal Article
%T In silico study and experimental evaluation of the solution combustion synthesized manganese oxide (MnO2) nanoparticles
%A MOLLAEE, ZAHRA
%A Kermani, Farzad
%A Moosavi, Fatemeh
%A سعید کارگزار
%A Vahdati Khaki, Jalil
%A Mollazadeh Beidokhti, Sahar
%J Ceramics International
%@ 0272-8842
%D 2022

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