Related papers: Interface identification of the solid electrolyte …
Intercalation has proven to be a powerful tool for tailoring the electronic properties of freestanding graphene layers as well as for stabilizing the intercalated material in a two-dimensional configuration. This work examines Si…
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)…
Motivated by the recent discovery of superconductivity in Ca- and Yb-intercalated graphite (CaC$_{6}$ and YbC$_{6}$) and from the ongoing debate on the nature and role of the interlayer state in this class of compounds, in this work we…
Aging limits lithium-ion battery lifetime and must be understood to improve durability and performance, requiring a detailed understanding of how aging alters the availability of cyclable lithium and the integrity of active particles. In…
Finding electrode materials with high capacity is a key challenge for developing Lithium-ion batteries (LIBs). Graphene was once expected to be a promising candidate, but it turns out to be too inert to interact with Li. Here, by using the…
Solid electrolytes for solid-state Li-ion batteries are stimulating considerable interest for next-generation energy storage applications. The Li$_7$La$_3$Zr$_2$O$_{12}$ garnet-type solid electrolyte has received appreciable attention as a…
Interlayer space in graphite is impermeable to ions and molecules, including protons. Its controlled expansion would find several applications in desalination, gas purification, high-density batteries, etc. In the past, metal intercalation…
In this paper for the first time we report the results of molecular dynamics simulation of electrode/electrolyte interface of Li-O2 cathode under potential close to experimental values in 1M dimethyl sulfoxide (DMSO) solution of LiPF6 salt.…
Lithium ion batteries (LIBs) work under sophisticated external force field and its electrochemical properties could be modulated by strain. Owing to the electro-mechanical coupling, the change of micro-local-structures can greatly affect…
Safe, all-solid-state lithium metal batteries enable high energy density applications, but suffer from instabilities during operation that lead to rough interfaces between the metal and electrolyte and subsequently cause void formation and…
Ionic liquids (IL) are promising electrolytes for electrochemical applications due to their remarkable stability and high charge density. Molecular dynamics simulations are essential for better understanding the complex phenomena occurring…
Ca-intercalation has opened a way for superconductivity in graphene on SiC. However, the atomic and electronic structures being critical for superconductivity are still under discussion. We find the essential role of the interface between…
Li-ion rechargeable batteries have enabled the wireless revolution transforming global communication. Future challenges, however, demands distributed energy supply at a level that is not feasible with the current energy-storage technology.…
Superlattice potentials are theoretically predicted to modify the single-particle electronic structures. The resulting Coulomb-interaction-dominated low-energy physics would generate highly novel many-body phenomena. Here, by in situ…
A study of possible superconducting phases of graphene has been constructed in detail. A realistic tight binding model, fit to ab initio calculations, accounts for the Li-decoration of graphene with broken lattice symmetry, and includes $s$…
The development of silicon anodes to replace conventional graphite in efforts to increase energy densities of lithium-ion batteries has been largely impeded by poor interfacial stability against liquid electrolytes. Here, stable operation…
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…
We investigate the structural and electronic properties of Li-intercalated monolayer graphene on SiC(0001) using combined angle-resolved photoemission spectroscopy and first-principles density functional theory. Li intercalates at room…
Strain effects on the stability, electronic structure, and hydrogen storage capacity of lithium-doped graphane (CHLi) have been investigated by stateof-the art first principle density functional theory (DFT). Molecular dynamics MD)…
Enhancing the electronic and diffusion properties of lithium-ion batteries is crucial for improving the performance of the fast-growing energy storage devices. Recently, fast-charging capability of commercial-like lithium-ion anodes with…