相关论文: Electrolyte Coatings for High Adhesion Interfaces …
Lithium fluorinated carbon is one of the most promising chemistries for high-energy-density primary energy storage systems in applications where rechargeability is not required. Though Li/CFx demonstrates high energy density under ambient…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
The increasing need for portable and large-scale energy storage systems requires development of new, long lasting and highly efficient battery systems. Solid state NMR spectroscopy has emerged as an excellent method for characterizing…
Rechargeable lithium, sodium, and aluminum metal-based batteries are among the most versatile platform for high-energy, cost effective electrochemical energy storage. Non-uniform metal deposition and dendrite formation on the negative…
The rapid charging and/or discharging of electrochemical cells can lead to localized depletion of electrolyte concentration. This depletion can significantly impact the system's time dependent resistance. For systems with porous electrodes,…
In this thesis we study the lateral electrostatic interaction between a pair of non-identical, moderately charged colloidal particles trapped at an electrolyte interface in the limit of short inter-particle separations. Using a simplified…
Unraveling the atomistic and the electronic structure of solid-liquid interfaces is the key to the design of new materials for many important applications, from heterogeneous catalysis to battery technology. Density functional theory (DFT)…
High-entropy alloys (HEAs) with various promising applications have attracted significant interest. However, alloying immiscible metal elements while controlling the morphology and crystallinity remains extremely challenging. We report a…
Lithium thiophosphates (LPS) with the composition (Li$_2$S)$_x$(P$_2$S$_5$)$_{1-x}$ are among the most promising prospective electrolyte materials for solid-state batteries (SSBs), owing to their superionic conductivity at room temperature…
For ethylene carbonate on the (100) surface of lithium, we calculate the adsorption energy in two binding motifs as well as the barrier height for a ring-opening decomposition reaction. We validate a scheme for producing results in the…
Oxidative decomposition of organic-solvent-based liquid electrolytes at cathode material interfaces has been identified as a main reason for rapid capacity fade in high-voltage lithium ion batteries. The evolution of "cathode electrolyte…
The entirely soft and transformable room-temperature liquid metal battery based on 3D hybrid printing was proposed and experimentally demonstrated. Liquid metal gallium and conductive gel were employed as the negative and positive electrode…
Sulfide-based glasses and glass-ceramics showing high ionic conductivities and excellent mechanical properties are considered as promising solid-state electrolytes. Nowadays, the computational material techniques with the advantage of low…
Designing lithium-ion batteries for long service life remains a challenge, as most cells are optimized for beginning-of-life metrics such as energy density, often overlooking how design and operating conditions shape degradation. This work…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Lithium-ion batteries employing solid-state electrolytes (SSEs) are emerging as a safer and more compact alternative to conventional batteries using liquid electrolytes, especially for miniaturized energy storage systems. However, the…
Understanding (de)lithiation heterogeneities in battery materials is key to ensuring optimal electrochemical performance and developing better energy storage devices. However, this remains challenging due to the complex three dimensional…
Forming a hetero-interface is a materials-design strategy that can access an astronomically large phase space. However, the immense phase space necessitates a high-throughput approach for optimal interface design. Here we introduce a…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
We present an investigation of the role of micropatterning on adhesion properties at soft deformable polydimethylsiloxane (PDMS)/ acrylic adhesive interfaces. Contrary to what has been observed for low aspect ratio rigid patterns, where the…