Related papers: Ionic Interdiffusion at Cathode-Solid-Electrolyte …
Based on ab initio calculations, we examine the incorporation of Li atoms in the MoS2/graphene interface. We find that the intercalated Li atoms are energetically more stable than Li atoms adsorbed on the MoS2 surface. The intercalated…
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for computing ionic conductivity in 21 lithium…
Rechargeable lithium metal batteries (LMBs) with an ultrahigh theoretical energy density have attracted more and more attentions for their crucial applications of portable electronic devices, electric vehicles, and smart grids. However, the…
Lithium-ion batteries (LIBs) are ubiquitous in everyday applications. However, Lithium (Li) is a limited resource on the planet and is therefore not sustainable. As an alternative to lithium, earth-abundant and cheaper multivalent metals…
A novel non-destructive methodology for operando observation of ion intercalation and the state of charge on battery electrodes is presented based on spectroscopic ellipsometry (SE). The potentiality of this technique for performing…
The path toward Li-ion batteries with higher energy-densities will likely involve use of thin lithium metal (Li) anode (<50 $\mu$m in thickness), whose cyclability today remains limited by dendrite formation and low Coulombic efficiency.…
We generalize the conditions for stable electrodeposition at isotropic solid-solid interfaces using a kinetic model which incorporates the effects of stresses and surface tension at the interface. We develop a stability diagram that shows…
Data collected using the galvanostatic intermittent titration technique (GITT) and application of the Sand equation is a ubiquitous method for inferring the solid-state diffusivity in lithium-ion battery active materials. However, the…
The heliosphere is predominantly a partially ionized plasma that consists of electrons, ions and significant neutral atoms. Nonlinear interactions amongst these species take place through direct collision or charge exchange processes. These…
The solid electrolyte interphase (SEI) is regarded as the most complex but the least understood constituent in secondary batteries using liquid and solid electrolytes. The nanostructures of SEIs were recently reported to be equally…
The intercalation of alkali ions into layered materials has played an essential role in battery technology since the development of the first lithium-ion electrodes. Coulomb repulsion between the intercalants leads to ordering of the…
Given increasing energy storage demands and limited natural resources of Li, K-ion batteries (KIBs) could be promising next-generation systems having natural abundance, similar chemistry and energy density. Here, we have investigated the…
With the rapid development of energy storage technology, high-performance solid-state electrolytes (SSEs) have become critical for next-generation lithium-ion batteries. These materials require high ionic conductivity, excellent…
Despite the widespread applications of machine learning force fields (MLFF) in solids and small molecules, there is a notable gap in applying MLFF to simulate liquid electrolyte, a critical component of the current commercial lithium-ion…
The development of solid-state batteries (SSBs) is hindered by degradation at solid-solid interfaces due to void formation and contact loss, resulting in increased impedance. Here, we systematically investigate the roles of real and…
Electrolyte reduction products form the solid-electrolyte interphase (SEI) on negative electrodes of lithium-ion batteries. Even though this process practically stabilizes the electrode-electrolyte interface, it results in continued…
Establishing viable solid-state synthesis pathways for novel inorganic materials remains a major challenge in materials science. Previous pathway design methods using pair-wise reaction approaches have navigated the thermodynamic landscape…
The selection of suitable ionic liquids (ILs) is critical for CO2 capture and electrocatalytic conversion into valuable chemical products. The screening process can be enhanced with theoretical simulations that reveal the…
As one of the most promising next-generation energy storage device, lithium metal batteries have been extensively investigated. However, the poor safety issue and undesired lithium dendrites growth hinder the development of lithium metal…
Liquid metal batteries (LMBs) are a promising alternative for large-scale stationary energy storage for renewable applications. Using high-abundance electrode materials such as Sodium and Zinc is highly desirable due to their low cost and…