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Phase-Dependent Properties of Manganese Oxides and Applications in Electrovoltaics.
Batool, Hira; Majid, Abdul; Ahmad, Sheraz; Mubeen, Adil; Alkhedher, Mohammad; Saeed, Waseem Sharaf; Al-Owais, Ahmad Abdulaziz; Afzal, Aqeel.
Afiliación
  • Batool H; Department of Physics, University of Gujrat, Hafiz Hayat Campus, Gujrat 50700, Pakistan.
  • Majid A; Department of Physics, University of Gujrat, Hafiz Hayat Campus, Gujrat 50700, Pakistan.
  • Ahmad S; Department of Physics, University of Gujrat, Hafiz Hayat Campus, Gujrat 50700, Pakistan.
  • Mubeen A; Department of Physics, University of Gujrat, Hafiz Hayat Campus, Gujrat 50700, Pakistan.
  • Alkhedher M; Mechanical and Industrial Engineering Department, Abu Dhabi University, Abu Dhabi 59911, United Arab Emirates.
  • Saeed WS; Department of Restorative Dental Sciences, College of Dentistry, King Saud University, P.O. Box 60169, Riyadh 11545, Saudi Arabia.
  • Al-Owais AA; Chemistry Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
  • Afzal A; Ryan Institute's Centre for Climate and Air Pollution Studies, Physics, School of Natural Sciences, University of Galway, Galway H91 TK33, Ireland.
ACS Omega ; 9(2): 2457-2467, 2024 Jan 16.
Article en En | MEDLINE | ID: mdl-38250427
ABSTRACT
This study reports first-principles predictions as well as experimental synthesis of manganese oxide nanoparticles under different conditions. The theoretical part of the work comprised density functional theory (DFT)-based calculations and first-principles molecular dynamics (MD) simulations. The extensive research efforts and the current challenges in enhancing the performance of the lithium-ion battery (LIB) provided motivation to explore the potential of these materials for use as an anode in the battery. The structural analysis of the synthesized samples carried out using X-ray diffraction (XRD) confirmed the tetragonal structure of Mn3O4 on heating at 450 and 550 °C and the cubic structure of Mn2O3 on heating at 650 °C. The structures are found in the form of nanoparticles at 450 and 550 °C, but at 650 °C, the material appeared in the form of a nanoporous structure. Further, we investigated the electrochemical functionality of Mn2O3 and Mn3O4 as anode materials for utilization in LIBs via MD simulations. Based on the investigations of their electrical, structural, diffusion, and storage behavior, the anodic character of Mn2O3 and Mn3O4 is predicted. The findings indicated that 10 lithium atoms adsorb on Mn2O3, whereas 5 lithium atoms adsorb on Mn3O4 when saturation is taken into account. The storage capacities of Mn2O3 and Mn3O4 are estimated to be 1697 and 585 mAh g-1, respectively. The maximum value of lithium insertion voltage per Li in Mn2O3 is 0.93 and 0.22 V in Mn3O4. Further, the diffusion coefficient values are found as 2.69 × 10-9 and 2.65 × 10-10 m2 s-1 for Mn2O3 and Mn3O4, respectively, at 300 K. The climbing image nudged elastic band method (Cl-NEB) was implemented, which revealed activation energy barriers of Li as 0.30 and 0.75 eV for Mn2O3 and Mn3O4, respectively. The findings of the work revealed high specific capacity, low Li diffusion energy barrier, and low open circuit voltage for the Mn2O3-based anode for use in LIBs.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: ACS Omega Año: 2024 Tipo del documento: Article País de afiliación: Pakistán Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: ACS Omega Año: 2024 Tipo del documento: Article País de afiliación: Pakistán Pais de publicación: Estados Unidos