Related papers: Rational Design Principles for Na- and Li-ion Carb…
Iron and cobalt distannides \ce{MSn2} (M = Fe, Co) are regarded as a promising conversion-type anode material for lithium- and sodium-ion batteries, but their properties are not well understood. In this work, we report a first-principles…
We present an orbital-resolved density functional theory study on the electronic properties of hydrogen and lithium intercalated graphene grown on the Si face of SiC. Starting from the $(6\sqrt3\times6\sqrt3)R30^{\circ}$ surface…
Graphitic carbon is currently considered the state-of-the-art material for the negative electrode in lithium-ion cells, mainly due to its high reversibility and low operating potential. However, carbon anodes exhibit mediocre…
Cation-disordered solids offer a rich chemical landscape where local coordination, lattice responses, and configurational disorder collectively, yet often implicitly, govern ion transport. In cation-disordered rocksalt oxides, Li+ diffusion…
Cycle life is critically important in applications of rechargeable batteries, but lifetime prediction is mostly based on empirical trends, rather than mathematical models. In practical lithium-ion batteries, capacity fade occurs over…
Sodium-ion batteries require anodes that combine high capacity, low operating voltage, fast Na-ion transport, and mechanical stability, which conventional anodes struggle to deliver. Here, we use the SpookyNet machine-learning force field…
Theoretical studies of penetration of various alkali atoms (Li, Na, Rb, Cs) throughout graphene membrane grown on silicon carbide substrate are reported and compared with recent experimental results. Results of first principles modeling…
At present, the most common type of cathode materials, NCA [Li_(1-x)Ni_(0.80)Co_(0.15)Al_(0.05)O_(2), x = 0 to 1], have a very high concentration of cobalt. Since cobalt is toxic and expensive, the existing design of cathode materials is…
Creating carrier reservoirs in layered compounds can effectively tune the carrier density, which often induces a variety of emergent properties. Based on solid-ion-conductor gating technique, we successfully induce superconductivity of 4.8…
Graphite is the most widely used and among the most widely-studied anode materials for lithium-ion batteries. With increasing demands on lithium batteries to operate at lower temperatures and higher currents, it is crucial to understand…
Two-dimensional (2D) magnetic materials integrated with graphene offer a compelling platform for next-generation spintronic devices, yet nickel in its 2D form remains largely unexplored, due to fundamental synthesis limitations. Here, we…
Herein we report on a detailed investigation of the irreversible capacity in the first cycle of pyrolytic graphite electrodes in aluminum batteries employing 1-ethyl-3-methylimidazolium chloride:aluminum trichloride (EMIMCl:AlCl3) as…
It is of great importance to develop inorganic solid electrolytes with high ionic conductivity, thus enabling solid state Li-ion batteries to address the notorious safety issue about the current technology due to use of highly flammable…
Lithium iron phosphate (LiFePO$_4$) is the prototypical two-phase battery material, whose complex patterns of lithium ion intercalation provide a testing ground for theories of electrochemical thermodynamics. Using a depth-averaged (a-b…
Most recently, boron-graphdiyne, a {\pi}-conjugated two-dimensional (2D) structure made from merely sp carbon skeleton connected with boron atoms was successfully experimentally realized through a bottom-to-up synthetic strategy. Motivated…
We have investigated the atomic structure of superconducting Ca-intercalated bilayer graphene on a SiC(0001) substrate using total-reflection high-energy positron diffraction. By comparing the experimental rocking-curves with ones…
This computational research study will compare the specific charge capacity (SCC) between lithium ions inserted into crystallize silicon (c-Si) nanowires versus sodium ions inserted into amorphous silicon (a-Si) nanowires. It will be…
The biggest challenge for the commercialization of layered structured nickel rich lithium transition metal oxide cathode is the capacity and voltage fading. Resolving this problem over the years follows an incremental progress. In this…
We study quasi-freestanding bilayer graphene on silicon carbide intercalated by calcium. The intercalation, and subsequent changes to the system, were investigated by low-energy electron diffraction, angle-resolved photoemission…
Lithium (Li) plating on graphite is a significant degradation mechanism in Li-ion batteries. While numerous experimental techniques have been used to study Li plating in laboratory cells, investigations of commercial high-energy cells often…