A Pd-encapsulated graphite electrode was used as the negative electrode in Li-ion cells. Through dispersion of ultrafine nanoparticles of palladium on the surface of graphite, the interfacial properties of the carbon surface were modified. The presence of the palladium Ž . dramatically reduces the initial irreversible capacity of the graphite in propylene carbonate PC -based electrolyte. Pallad...

The properties, interactions, and reactions of cyclic water clusters (H(2)O)(n=1-5) on model systems for a graphite surface have been studied using pure B3LYP, dispersion-augmented density functional tight binding (DFTB-D), and integrated ONIOM(B3LYP:DFTB-D) methods. Coronene C(24)H(12) as well as polycircumcoronenes C(96)H(24) and C(216)H(36) in monolayer, bilayer, and trilayer arrangements we...

Potassium ion batteries (KIBs) have received increasing popularity owing to their distinct advantages. We discover a hitherto unknown C4S nanosheet, novel carbon-based material with carbon and sulfur consisting of pentagons hexagons rings. The proposed nanosheet is highly stable dynamically, thermodynamically, mechanically, chemically, according first-principles calculations. Moreover, the grap...

A red phosphorus-graphene nanosheet hybrid is reported as an anode material for lithium-ion batteries. Graphene nanosheets form a sea-like, highly electronically conductive matrix, where the island-like phosphorus particles are dispersed. Benefiting from this structure and properties of phosphorus, the hybrid delivers high initial capacity and exhibits promising retention at 60 °C.

Size-controlled nanosheet colloids of fluorohectorite and fluortetrasilicic mica were prepared in high yield and their transitions to fluid liquid crystal (LC) phases with highly ordered lamellar structures were identified over a wide concentration range, which is a rare case for clay mineral systems.

zno nanostructures have been synthesized by a simple reflux method, using different ionic liquids, such as 1-benzyl-3-methylimidazolium bromide ([bzmim][br]), 1,1'-(1,4 phenylenebis (methylene)) bis (3-methyl-1h-imidazol-3-ium) bromide ([mm-1,4-dbzim2][br]2) and 1-phenacyl-3-methylimidazolium bromide ([pmim][br]), with different amount of sodium hydroxide in water. also the effect of reaction t...

density functional theory (dft) calculations were performed to investigate the properties of planar, tubular and conical forms of silicon nanostructures. the evaluated parameters including averaged bond lengths, binding energies, gap energies and dipole moments were then evaluated for the optimized models of study. the results indicated that the bond lengths between silicon atoms are different ...

The lithium insertion behavior of nanoparticle (3-D) and nanosheet (2D) architectures of TiO2(B) is quite different, as observed by differential capacity plots derived from galvanostatic charging/discharge experiments. DFT+U calculations show unique lithiation mechanisms for the different nanoarchitectures. For TiO2(B) nanoparticles, A2 sites near equatorial TiO6 octahedra are filled first, fol...