The development and optimization of high‐performance anode materials for alkali metal ion
batteries is crucial for the green energy evolution. Atomic scale computational modeling …

Despite the development of various anode materials and the passing of thirty years from the
earliest marketed lithium-ion batteries (LIBs), graphite continues to be a dominant anode for …

The formation of passivation films by interfacial reactions, though critical for applications
ranging from advanced alloys to electrochemical energy storage, is often poorly understood …

Abstract We present DFT-FE 1.0, building on DFT-FE 0.6 Motamarri et al.(2020)[28], to
conduct fast and accurate large-scale density functional theory (DFT) calculations …

Lithium‐ion batteries (LIBs) have played an essential role in the energy storage industry and
dominated the power sources for consumer electronics and electric vehicles. Understanding …

Abstract Lithium–sulfur (Li–S) batteries, as one of the most promising “post‐Li‐ion” energy
storage devices, encounter several intrinsic challenges: polysulfide dissolution and shuttle …

Application of Li-ion batteries in electric vehicles requires improved safety, increased lifetime
and high charging rates. One of the most commonly used intercalation anode material for Li …

The interfaces between metal electrodes and liquid electrolytes are prototypical in
electrochemistry. That is why it is crucial to have a molecular and dynamical understating of …

Post-lithium batteries are emerging as viable solutions for sustainable energy transition.
Effective deployment in the market calls for great research efforts in the identification of novel …

Modern technologies that can replace state-of-the-art Li-ion batteries (LIBs), such as Na-ion
batteries (NIBs), are currently driving new advancements in energy storage research …