Experimental and density functional theory study of the Li+ desorption in spinel/layered lithium manganese oxide nanocomposites using HCl

• DOI: 10.1016/j.cej.2022.136019
• Publication Date: 2022-03-26T22:13:00Z
• Authors: Ruth Pulido; Nelson Naveas; Raúl J.Martín-Palma; Teófilo Graber; Iván Brito; Jacobo Hernández-...; Miguel Manso Silván
• Keywords: Lithium desorption; Li MnO 2 3; Density functional theory; Lithium manganese oxide; Física; Lithium ion-sieves; 01 natural sciences; 7. Clean energy; Nudged elastic band; 0104 chemical sciences

The increasing demand for portable electronic devices and batteries has led to a growing interest in Li compounds. Lithium manganese oxides (LMO) are the most popular lithium-ion sieves (LIS) precursor materials due their high lithium adsorption capacity selectivity. key step forming LIS is desorption process from crystalline lattice of LMO. However, this been less researched than its counterpart, process. In line, there some studies describing acid media spinel-type Nevertheless, no evidence layered-type lithium-rich LMO acidic media. present work, we investigated behavior different nanocomposites HCl. LMOs with Li/Mn ratios were synthesized by promoting layered phase (Li2MnO3). morphology, size, crystallinity, chemical composition, surface properties delithiated products studied. addition, density functional theory (DFT) calculations carried out understand differential behavior, confirming dependence on ratio nanocomposites. Herein, demonstrate that diffusion energy barrier plays major role during Our results suggest an exhaustive characterization necessary select suitable