RESUMEN
The development of all-solid-state lithium-metal batteries (ASSLMBs) is impeded by low coulomb efficiency, short lifetime, poor rate performance, and other problems caused by the rapid growth of lithium (Li) dendrites. Herein, a multiple-diffusion-channel N,S-doped soft carbon with expanded layer spacing is designed/developed by thiourea calcination for dendrite-free anodes. Since the enlarged layer spacing can improve Li+ transportation rate within the layers and N,S-doping can facilitate Li+ transport between the layers, the bulk phase diffusion (not just surface diffusion) kinetics can be improved, which in turn reduces the local current density, inhibits the growth of Li dendrites, and improves the rate performance. The resulting ASSLMB achieves record-high current density (15 mA cm-2 ), areal capacity (20 mAh cm-2 ), energy density (403 Wh kg-1 ), and ultra-long cycle life (13 000 cycles). >305 Wh kg-1 pouch cells are realized, representing one of the most critical breakthroughs for real-world application of ASSLMBs.
RESUMEN
DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features, such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, DP-range correction, DP long range, graphics processing unit support for customized operators, model compression, non-von Neumann molecular dynamics, and improved usability, including documentation, compiled binary packages, graphical user interfaces, and application programming interfaces. This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, this article presents a comprehensive procedure for conducting molecular dynamics as a representative application, benchmarks the accuracy and efficiency of different models, and discusses ongoing developments.
RESUMEN
Inorganic sulfide solid-state electrolytes, especially Li6PS5X (X = Cl, Br, I), are considered viable materials for developing all-solid-state batteries because of their high ionic conductivity and low cost. However, this class of solid-state electrolytes suffers from structural and chemical instability in humid air environments and a lack of compatibility with layered oxide positive electrode active materials. To circumvent these issues, here, we propose Li6+xMxAs1-xS5I (M=Si, Sn) as sulfide solid electrolytes. When the Li6+xSixAs1-xS5I (x = 0.8) is tested in combination with a Li-In negative electrode and Ti2S-based positive electrode at 30 °C and 30 MPa, the Li-ion lab-scale Swagelok cells demonstrate long cycle life of almost 62500 cycles at 2.44 mA cm-2, decent power performance (up to 24.45 mA cm-2) and areal capacity of 9.26 mAh cm-2 at 0.53 mA cm-2.
RESUMEN
Ion transport in solids is a key topic in solid-state ionics. It is critical but challenging to understand the relationship between material structures and ion transport. Nanochannels in crystals provide ion transport pathways, which are responsible for the fast ion transport in fast lithium (Li)-ion conductors. The controlled synthesis of carbon nanotubes (CNTs) provides a promising approach to artificially regulating nanochannels. Herein, the CNTs with a diameter of 5.5 Å are predicted to exhibit an ultralow Li-ion diffusion barrier of about 10 meV, much lower than those in routine solid electrolyte materials. Such a characteristic is attributed to the similar chemical environment of a Li ion during its diffusion based on atomic and electronic structure analyses. The concerted diffusion of Li ions ensures high ionic conductivities of CNTs. These results not only reveal the immense potential of CNTs for fast Li-ion transport but also provide a new understanding for rationally designing solid materials with high ionic conductivities.
RESUMEN
An intramolecular formal [3+2] cycloaddition of activated aziridines and epoxides with electron-deficient alkene has been developed for the general and efficient construction of bridged aza- and oxa-[n.2.1] (n = 3 or 4) skeletons. This strategy can be efficiently promoted by lithium iodide. To demonstrate its potential, the intramolecular formal [3+2] cycloaddition was used to access the important intermediate of homoepiboxidine.
