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Enhanced EV market penetration requires durability of the battery with high energy throughput. For long-term cycle stability of silicon-graphite anode capable of high energy density, the reversible redox reactions are crucial. Here, we…
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…
Ionic liquid gating has been used to modify properties of layered transition metal dichalcogenides (TMDCs), including two-dimensional (2D) crystals of TMDCs used extensively recently in the device work, which has led to observations of…
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal…
Graphite is the most widely used anode material in lithium-ion batteries with over 98% market share. However, despite its first application over 30 years ago, the lithium insertion processes and associated dynamics in graphite remain poorly…
Manipulating the electrostatic double layer and tuning the conductance in nanofluidic systems at salt concentrations of 100 mM or higher has been a persistent challenge. The primary reasons are (i) the short electrostatic proximity length,…
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…
Magnesium-ion batteries hold promise as future energy storage solution, yet current Mg cathodes are challenged by low voltage and specific capacity. Herein, we present an AI-driven workflow for discovering high-performance Mg cathode…
In Li-ion batteries the electrochemical potential drives the redox reactions occurring at the interface between electrolyte and storage material, typically active particles for porous electrodes, allowing Li ions intercalation/extraction…
We present a systematical study via scanning tunneling microscopy (STM) and low-energy electron diffraction (LEED) on the effect of the exposure of Lithium (Li) on graphene on silicon carbide (SiC). We have investigated Li deposition both…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
Inspired by the wisdom of metallurgists in designing new alloys, the Integrated Computational Materials Engineering (ICME) based design strategy is proposed for development of Si based anodes for Li-ion batteries (LIBs). The strategy starts…
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.…
Using density functional theory simulations, this study introduces Petal-Graphyne (PLG), a novel multi-ring metallic structure composed of 4-, 8-, 10-, and 16-membered rings. Its structural, electronic, and lithium/sodium storage properties…
We study the electrode polarization behaviour of different Na-Ca-phosphosilicate glasses by measuring the differential capacitance between blocking Pt electrodes. At low applied dc bias voltages, we detect a linear capacitance regime with…
Linking electrode microstructure to electrochemical performance is essential for optimizing Li-ion batteries. However, this requires mechanistic 4D observations at ultimate spatio-temporal scales, which remains elusive. Here we demonstrate…
Through molecular dynamics simulations considering thermal vibration of surface atoms, ionic behaviors in concentrated NaCl solutions confined between discretely charged silicon surfaces have been investigated. The electric double layer…
Silicon (Si) anodes attract a lot of research attention for their potential to enable high energy density lithium-ion batteries (LIBs). Many studies focus on nanostructured Si anodes to counteract deterioration. In this work, we model LIBs…
Previous experimental observations for H intercalation under graphene on SiC surfaces motivate clarification of configuration stabilities and kinetic processes related to intercalation. From first-principles density-functional-theory (DFT)…
All solid state Li-ion batteries employing metallic lithium as an anode offer higher energy densities while also being safer than conventional liquid electrolyte based Li-ion batteries. However, the growth of tiny filaments of lithium…