相关论文: Surface molecular engineering to enable processing…
This work demonstrates a systematic implementation of hybrid quantum-classical computational methods for investigating corrosion inhibition mechanisms on aluminum surfaces. We present an integrated workflow combining density functional…
Volume expansion and elastic softening of Sn anode on lithiation result in mechanical degradation and pulverization of Sn, affecting the overall performance of Li-Sn batteries. It can however be overcome by using exotic high pressure…
Ionic liquids (ILs) are an extremely exciting class of electrolytes for energy storage applications because of their unique combination of properties. Upon dissolving alkali metal salts, such as Li or Na based salts, with the same anion as…
The solvation environments of Li$^+$ in conventional non-aqueous battery electrolytes, such as LiPF$_6$ in mixtures of ethylene carbaronate (EC) and ethyl methyl carbonate (EMC), are often used to rationalize the transport properties of…
Li+ transport within a solid electrolyte interphase (SEI) in lithium ion batteries has challenged molecular dynamics (MD) studies due to limited compositional control of that layer. In recent years, experiments and ab initio simulations…
Lithium metal batteries (LMBs), when coupled with a localized high-concentration electrolyte and a high-voltage nickel-rich cathode, offer a solution to the increasing demand for high energy density and long cycle life. However, the…
Thin film solid state lithium-based batteries (TSSBs) are increasingly attractive for their intrinsic safety due to the use of a nonflammable solid electrolyte, cycling stability, and ability to be easily patterned in small form factors.…
We demonstrate that it is possible to distinguish two conductance switching mechanisms in silver sulfide devices at room temperature. Experiments were performed using a Ag$_2$S thin film deposited on a wide Ag bottom electrode, which was…
Spinel-type LiNi0.5Mn1.5O4 (LNMO) is one of the most promising 5 V-class cathode materials for Li-ion batteries that can achieve high energy density and low production costs. However, in liquid electrolyte cells, the high voltage causes…
Using {\em ab initio} density functional theory calculations, we characterize changes in the electronic structure of MoS$_{2}$ monolayers introduced by missing or additional adsorbed sulfur atoms. We furthermore identify the chemical and…
In photocatalysis, the reusability limit of catalysts can contribute to secondary pollution, posing ecological risks. Addressing this, the present study explores the integration of additive manufacturing with photocatalysis by decorating…
Solid-state batteries (SSBs) are promising next-generation batteries due to their high energy density and enhanced thermal stability and safety. However, their sluggish kinetics and transport at room temperature results in high internal…
Polarization-induced renormalization of the frontier energy levels of interacting molecules and surfaces can cause significant shifts in the excitation and transport behavior of electrons. This phenomenon is crucial in determining the…
Sulphurization processes in Cu(In,Ga)Se$_2$ thin-film solar cells has been intensively studied in the last decade as a viable alternative to the existing Ga-grading. The main advantage of using S grading is that by substituting Se with S we…
The transition to sustainable energy has accelerated research into perovskite solar cells (PSCs) as promising candidates for next-generation photovoltaics. Despite their remarkable efficiencies, the commercialization of PSCs is hindered by…
Sodium-ion batteries (SIBs) have garnered significant attention in recent years as a promising alternative to lithium-ion batteries (LIBs) due to their low cost, abundant sodium resources, and excellent cycling performance. Hard carbon…
This paper is concerned with the analysis of effective thermomechanical properties of multi- layered materials of interest for solid oxide fuel cells (SOFC) and lithium ions batteries fabrication. The recently developed asymptotic…
Battery interfaces critically influence lithium-metal battery performance through their role in ion diffusion and dendrite formation. However, structural characterization of these interfaces has remained challenging due to limitations in…
All-solid-state batteries are currently developed at high pace and show a strong potential for market introduction within the next years. Though their performance has improved considerably over the last years, investigation of their…
Rechargeable lithium metal batteries (LMBs) with an ultrahigh theoretical energy density have attracted more and more attentions for their crucial applications of portable electronic devices, electric vehicles, and smart grids. However, the…