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Compact solid discharge products enable energy storage devices with high gravimetric and volumetric energy densities, but solid deposits on active surfaces can disturb charge transport and induce mechanical stress. In this Letter we develop…
A precise understanding of solvation is essential for rational search and design of electrolytes that can meet performance demands in Li-ion and beyond Li-ion batteries. In the context of Li-O$_2$ batteries, ion pairing is decisive in…
The lithium-air (Li-O$_2$) battery has received enormous attention as a possible alternative to current state-of-the-art rechargeable Li-ion batteries given their high theoretical specific energy. However, the maximum discharge capacity in…
Among the 'beyond Li-ion' battery chemistries, nonaqueous Li-O$_2$ batteries have the highest theoretical specific energy and as a result have attracted significant research attention over the past decade. A critical scientific challenge…
The rechargeable aprotic Li-air (O2) battery is a promising potential technology for next generation energy storage, but its practical realization still faces many challenges. In contrast to the standard Li-O2 cells, which cycle via the…
Designing high potential cathodes for Na-ion batteries, which are comparable in performance to Li-ion cathodes, remains a challenging task. Through comprehensive density functional calculations, we disentangle the relationship between the…
Superoxide-based non-aqueous metal oxygen batteries have received considerable research attention, as they exhibit high energy densities and round-trip efficiencies. The cycling performance, however, is still poor. Here we study the cycling…
Na, K and Ca-ion battery electrode materials with appropriate electrochemical properties are desirable candidates for replacing lithium-ion batteries (LIBs) because of their natural richness and low cost. Recently, MoO2 has been reported as…
Advancing new ideas of rechargeable batteries represents an important path to meeting the ever increasing energy storage needs. Recently we showed rechargeable sodium/chlorine (Na/Cl$_2$) (or lithium/chlorine Li/Cl$_2$) batteries that used…
Sodium-ion batteries exhibit significant promise as a viable alternative to current lithium-ion technologies owing to their sustainability, low cost per energy density, reliability, and safety. Despite recent advancements in cathode…
Graphite, the standard commercial anode for Li-ion batteries, is thermodynamically incompatible with Na-ion batteries, leading researchers to search for alternative C-based structures (e.g., hard carbon, expanded graphite). In a simplified…
Non-aqueous Li-O2 batteries are promising for next generation energy storage. New battery chemistries based on LiOH, rather than Li2O2, have recently been reported in systems with added water, one using a soluble additive LiI and the other…
Despite significant potential as energy storage materials for electric vehicles due to their combination of high energy density per unit cost and reduced environmental and ethical concerns, Co-free lithium ion batteries based off layered Mn…
It is widely believed that the origin of a significant cause for the voltage and capacity fading observed in lithium (Li)-ion batteries is related to structural modifications occurring in the cathode material during the Li-ion…
Although LiNiO$_2$ is chemically similar to LiCoO$_2$ and offers a nearly identical theoretical capacity, LiNiO$_2$ and related Co-free Ni-rich cathode materials suffer from degradation during electrochemical cycling that has prevented…
Dendrite free electrodeposition of lithium metal is necessary for the adoption of high energy density rechargeable lithium metal batteries. Here, we demonstrate a new mechanism of using a liquid crystalline electrolyte to suppress dendrite…
Next-generation high-efficiency Li-ion batteries require an electrolyte that is both safe and thermally stable. A possible choice for high performance all-solid-state Li-ion batteries is a liquid crystal, which possesses properties…
We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized…
Designing anode materials with high lithium specific capacity is crucial to the development of high energy-density lithium ion batteries. Herein, a distinctive lithium growth mechanism, namely, the restricted multilayered growth for…
The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing these mechanisms, here we use first-principles calculations to…