Phase-Dependent Properties of Manganese Oxides and Applications in Electrovoltaics.

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 f

SUBMITTER: Batool H 

PROVIDER: S-EPMC10795039 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature