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The solvation environments of Li$^+$ in conventional non-aqueous battery electrolytes, such as LiPF$_6$ in mixtures of ethylene carbaronate (EC) and ethyl methyl carbonate (EMC), are often used to rationalize the transport properties of…
Solid-state lithium batteries (SLBs) offers a promising avenue for the development of next-generation lithium-ion batteries with ultrahigh energy density and safety performance. This review provides a quick overview of the state-of-the-art…
Energy storage technologies that can meet the unprecedented demands of a sustainable energy system based on intermittent energy sources require new battery materials. We investigate high ionic conductors, Li$_3$ClO glasses. In the present…
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Lithium-ion batteries (LiBs) have transformed electrochemical energy storage technologies and made a substantial contribution to grid-scale energy storage and the e-mobility revolution. Notwithstanding their many benefits, safety issues…
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While low-cost natural gas remains abundant, the energy content of this fuel can be utilized without greenhouse gas emissions through the production of molecular hydrogen and solid carbon via methane pyrolysis. In the absence of a carbon…
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…
Lithium (Li) metal anodes are essential for developing next-generation high-energy-density batteries. Numerous concerns on the potential safety hazards of the Li metal have been brought up before its massive application in commercialized…
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Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
Lithium-ion technologies are increasingly employed to electrify transportation and provide stationary energy storage for electrical grids, and as such their development has garnered much attention. However, their deployment is still…
Machine learning interatomic potentials (MLIPs) trained on large, chemically diverse datasets are revolutionizing computational chemistry, enabling molecular dynamics simulations of battery electrolytes with near-DFT accuracy over 10,000…
Solvation of the lithium ion (Li+) in dimethoxyethane (DME) and propylene carbonate (PC) is of scientific significance and urgency in the context of lithium-ion batteries. I report PM7-MD simulations on the composition of Li+ solvation…
The increased deployment of intermittent renewable energy generators opens up opportunities for grid-connected energy storage. Batteries offer significant flexibility but are relatively expensive at present. Battery lifetime is a key factor…
In wind- and solar-dominated energy systems it has been assumed that there are synergies between producing electricity and electrolytic hydrogen since electrolysis can use excess electricity that would otherwise be curtailed. However, it…