Related papers: First-principles Approaches to Simulate Lithiation…
Controlling nanostructure from molecular, crystal lattice to the electrode level remains as arts in practice, where nucleation and growth of the crystals still require more fundamental understanding and precise control to shape the…
Charging a Li ion battery requires Li ion transport between the cathode and the anode. This Li ion transport is dependent upon (among other factors) the electrostatic environment the ion encounters within the Solid Electrolyte Interphase…
Long-term durability is a major obstacle limiting the widespread use of lithium ion batteries (LIBs) in heavy-duty applications and others demanding extended lifetime. As one of the root causes of degradation and failure of battery…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
Metals, such as tin, antimony, and lead (Pb) have garnered renewed attention for their potential use as alloyant-negative electrode materials in sodium (Na)-ion batteries (NIBs). Despite Pb's toxicity and its high molecular weight, lead is…
Charge lost per unit surface area of a silicon electrode due to the formation of solid-electrolyte-interphase (SEI) layer during initial lithiation was quantified, and the species that constitute this layer were identified. Coin cells made…
Cubic spinel Li$_{\rm 1+x}$Ti$_2$O$_4$ is a promising electrode material as it exhibits a high lithium diffusivity and undergoes minimal changes in lattice parameters during lithiation and delithiation, thereby ensuring favorable…
There is a pressing need to develop new rechargeable battery technologies that can offer higher energy storage, faster charging, and lower costs. Despite the success of existing methods for the simulation of battery materials, they can…
The technology of silicon anodes appears to be reaching maturity, with high-energy Si cells already in pilot-scale production. However, the performance of these systems can be difficult to replicate in academic settings, making it…
A crucial ingredient in lithium (Li) and sodium (Na)-ion batteries (LIBs and NIBs) is the electrolytes. The use of Li-metal (Na-metal) as anode in liquid electrolyte LIBs (NIBs) is constrained by several issues including thermal runway and…
Beyond active material intrinsic properties, the electrode manufacturing process is a crucial step to reach high energy density and long-life of Li-ion batteries. In particular, very high pressures are applied to the electrode during the…
In lithium ion batteries, Li+ intercalation and processes associated with passivation of electrodes are governed by applied voltages, which are in turn associated with free energy changes of Li+ transfer (Delta G_t) between the solid and…
Despite recent significant developments of Si composites, use of silicon with significance in the anodes for Li-ion batteries is still limited. In fact, nominal energy density is to be saturated around ~750 Wh/L regardless of cell-types…
Due to the rapid growth in the demand for high-energy-density Li batteries and insufficient global Li reserves, the anode-free Li metal batteries are receiving increasing attention. Various strategies, such as surface modification and…
Developing efficient anode materials with low electrode voltage, high specific capacity and superior rate capability is urgently required on the road to commercially viable sodium-ion batteries (SIBs). Aiming at finding a new SIB anode…
Si-anodes have long been candidates thanks to an expected ten-fold increase in capacity compared to graphite. However, details of the mechanisms governing their degradation remain elusive, hindering science-guided development of long-lived…
Nanostructured Si is the most promising high-capacity anode material to substantially increase the energy density of Li-ion batteries. Among the remaining challenges is its low rate capability as compared to conventional materials. To…
Solid electrolyte interphase (SEI), a thin layer that dynamically forms between active electrode and electrolyte during battery operation, critically governs the performance of rechargeable batteries1-5. An ideal SEI is expected to be…
Solid-state lithium batteries have attracted considerable attention due to their potential to provide improved safety and higher energy density compared with conventional liquid electrolyte batteries. However, the stability of the interface…
In this work the mechanism of Li insertion/intercalation in the anode materials InSb and Cu$_2$Sb is investigated by means of the first principles total energy calculations. The total charge densities for the lithiated products of the two…