Related papers: First-principles Approaches to Simulate Lithiation…
Nickel-based layered oxides offer an attractive platform for the development of energy-dense cobalt-free cathodes for lithium-ion batteries but suffer from degradation via oxygen gas release during electrochemical cycling. While such…
Using first-principle density functional theory, we investigated the hydrogen storage capacity of Li functionalized adamantane. We showed that if one of the acidic hydrogen atoms of adamantane is replaced by Li/Li+, the resulting complex is…
Using cryogenic transmission electron microscopy, we revealed three dimensional (3D) structural details of the electrochemically plated lithium (Li) flakes and their solid electrolyte interphase (SEI), including the composite SEI skin-layer…
Benefiting from the significantly improved energy density and safety, all-solid-state lithium batteries (ASSLBs) are considered one of the most promising next-generation energy technologies. Their practical applications, however, are…
The performances of lithium-ion batteries are set by the electrodes materials capacity to exchange lithium ions and electrons faster and reversibly. To this goal Ni-rich layered metal oxides, especially LiNiO2, are attractive electrode…
Rechargeable battery electrodes have highly complex microstructures, consisting of nonuniform electrode particles, tortuous electrolyte channels, and irregular particle-electrolyte interfaces. Moreover, the electrochemical processes involve…
This computational research study will analyze the multi-physics of lithium ion insertion into a silicon nanowire in an attempt to explain the electrochemical kinetics at the nanoscale and quantum level. The electron coherent states and a…
The participation of oxygen or other anionic species in redox activities in cathode materials for lithium and sodium-ion battery systems is known to play a role in governing the useful capacity of these batteries. Directly probing anionic…
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…
A porous electrode resulting from unregulated Li growth is the major cause of the low Coulombic efficiency and potential safety hazards of rechargeable Li metal batteries. Strategies aiming to achieve large granular Li deposits have been…
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…
The interaction of energetic ions with the electronic and ionic system of target materials is an interesting but challenging multi-scale problem and understanding of the early stages after impact of heavy, initially charged ions is…
Solid-ion conductors (SICs) comprising non-ionic plastic crystals and lithium salts often require compositing with polymers to render them processable for use in solid-state lithium-metal batteries. Here, we show that polymer-doped plastic…
Lithium (Li) metal anodes are essential for developing next-generation high-energy-density batteries. Numerous concerns on the potential safety hazards of the Li metal have been brought up before its massive application in commercialized…
To unlock the full potential of lithium metal batteries, a deep understanding of lithium metal reactivity and its solid electrolyte interphase is essential. Correlative imaging, combining focused ion beam and electron microscopy offers a…
Silicon, one of the most abundant elements found on Earth, has been an excellent choice of the semiconductor industry for ages. Despite it's remarkable applications in modern semiconductor-based electronic devices, the potential of cubic…
Silicon oxide (SiOx) has been widely used in many electronic systems as a supportive and insulating medium. Here we demonstrate various electrical phenomena such as negative differential resistance, resistive switching and current…
This paper explores the mechanical behaviour of the composite materials used in modern lithium-ion battery electrodes. These contain relatively high modulus active particle inclusions within a two-component matrix of liquid electrolyte…
A new superstructure of layered pristine LiNiO2 (LNO) was obtained optimizing a large supercell of the 166 space group, the one observed experimentally by XRD, and relaxing both cell parameters and internal positions. The crystal structure…
Sulfide-based glasses and glass-ceramics showing high ionic conductivities and excellent mechanical properties are considered as promising solid-state electrolytes. Nowadays, the computational material techniques with the advantage of low…