相关论文: Mechanisms and Stability of Li Dynamics in Amorpho…
Sodium-ion batteries are a cost-effective and sustainable alternative to lithium-ion systems for large-scale energy storage. Hard carbon (HC) anodes, composed of disordered graphitic and amorphous domains, offer high capacity but exhibit…
Motivated by the recent report of superconductivity above 200 K in ultra-dense hydrogen sulfide, we search for high-\tc\ conventional superconductivity in the phase diagram of the binary Li-S system, using {\em ab-initio} methods for…
The present study examines the electronic transport characteristics of amorphous semiconductors through TOF measurements and numerical simulations. The primary objective is to determine the DOS in amorphous selenium (a-Se) and to assess the…
The rapid development of computational materials science powered by machine learning (ML) is gradually leading to solutions to several previously intractable scientific problems. One of the most prominent is machine learning interatomic…
Lithium salts with low coordinating anions like bis(trifluoromethanesulfonyl)imide (TFSI) have been the state-of-the-art for PEO-based 'dry' polymer electrolytes for three decades. Plasticizing PEO with TFSI-based ionic liquids (ILs) to…
Fast lithium transport across the solid-state electrolyte (SSE)/lithium metal anode interface is critical for high-performance all-solid-state batteries. Uncovering the complex lithium dynamics governed by diverse local environments in the…
An atomistic study of the thermal properties of lithiated molybdenum disulfide (MoS2) is presented and an explanation for the experimentally determined anisotropic behavior of the in- and through-plane thermal conductivity is proposed.…
A crucial ingredient in lithium (Li) and sodium (Na)-ion batteries (LIBs and NIBs) is the electrolytes. The use of Li-metal (Na-metal) as anode in liquid electrolyte LIBs (NIBs) is constrained by several issues including thermal runway and…
Machine learning interatomic potentials (MLIPs) enable large-scale atomistic simulations but remain challenged in describing mixed-valence materials where charge ordering strongly influences thermodynamic stability. Here we investigate the…
Ensuring solid-state lithium batteries perform well across a wide temperature range is crucial for their practical use. Molecular dynamics (MD) simulations can provide valuable insights into the temperature dependence of the battery…
Solid-state superionic conductors (SSICs) are promising alternatives to liquid electrolytes in batteries and other energy storage technologies. The rational design of SSICs and ultimately their deployment in battery technologies is hindered…
In the pursuit of advanced energy storage solutions, the crystal structure of ionic conductors plays a pivotal role in facilitating ion transport. The conventional structural design principle that compounds with the body-centered cubic…
Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are…
Lithium--sulfur (Li/S) batteries are regarded as one of the most promising energy storage devices beyond lithium-ion batteries because of their high energy density of 2600 Wh/kg and an affordable cost of sulfur. Meanwhile, some challenges…
Next generation batteries based on lithium (Li) metal anodes have been plagued by the dendritic electrodeposition of Li metal on the anode during cycling, resulting in short circuit and capacity loss. Suppression of dendritic growth through…
To obtain precisely controllable, robust as well as reproduceable memristor for efficient neuromorphic computing still very challenging. Molecular tailoring aims at obtaining the much more flexibly tuning plasticity has recently generated…
It has been shown recently that the overpotential originating from ionic conduction of alkali-ions through the inner dense solid-electrolyte interphase (SEI) is strongly non-linear. An empirical equation was proposed to merge the measured…
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellent solid-state semiconductors, they are also ionic compounds,…
In rechargeable batteries, electron transport properties of inorganics in the solid-electrolyte interphase (SEI) critically determine the safety, lifespan and capacity loss of batteries. However, the electron transport properties of…
Mechanochemically synthesized amorphous 50SISOMO [50AgI-25Ag_2O-25MoO_3] fast ionic conductor shows high ionic conductivity of ~ 6x10^-3 {\Omega}^-1 cm-1 at room temperature. The highest ionic conductivity is achieved for 36 h milled…