Abstract
Porous materials have generated a great deal of interest for use in energy storage technologies, as their architectures have high surface areas due to their porous nature. They are promising candidates for use in many fields such as gas storage, metal storage, gas separation, sensing and magnetism. Novel porous materials which are non-toxic, cheap and have high storage capacities are actively considered for the storage of Li ions in Li-ion batteries. In this study, we employed density functional theory simulations to examine the encapsulation of lithium in both stoichiometric and electride forms of C12A7. This study shows that in both forms of C12A7, Li atoms are thermodynamically stable when compared with isolated gas-phase atoms. Lithium encapsulation through the stoichiometric form (C12A7:O2−) turns its insulating nature metallic and introduces Li+ ions in the lattice. The resulting compound may be of interest as an electrode material for use in Li-ion batteries, as it possesses a metallic character and consists of Li+ ions. The electride form (C12A7:e−) retains its metallic character upon encapsulation, but the concentration of electrons increases in the lattice along with the formation of Li+ ions. The promising features of this material can be tested by performing intercalation experiments in order to determine its applicability in Li-ion batteries.
Highlights
Electrochemical energy storage devices, such as batteries and supercapacitors, have garnered a great deal of attention in the last two decades due to their environmental friendliness, high energy densities and high energy efficiencies
The present simulation study was based on density functional theory (DFT) calculations [38,39,40] in order to describe the optimized structures and electronic structures of defect-free, encapsulated and doped C12A7 via the Vienna Ab initio Simulation Program (VASP) code [41,42,43]
Porous materials provide a high surface area to trap a large volume of Li atoms
Summary
Electrochemical energy storage devices, such as batteries and supercapacitors, have garnered a great deal of attention in the last two decades due to their environmental friendliness, high energy densities and high energy efficiencies. Lithium-ion batteries are the most promising portable power sources with continuous effort being devoted to improving their power densities for use in large-scale applications such as electrical vehicles [1,2,3] and grid-energy storage systems [4,5]. Advanced electronic devices such as drones, unmanned aeroplanes and robots require high-capacity Li-ion batteries [6]. One key area of focus in the development of Li-ion batteries is finding clean, safe, high-energy-density as well as cheap electrode materials. A variety of electrode materials have been prepared for Li-ion batteries, and their electrochemical activities have been investigated both experimentally [8,9,10,11] and theoretically [12,13,14,15]
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