The intercalation-induced phase transition of MoS2 from the semiconducting 2H to semimetallic 1T? has been studied in detail for nearly a decade; however, effects heterointerface between and other two-dimensional (2D) crystals on have largely overlooked. Here, ab initio calculations show that intercalating Li at MoS2–hexagonal boron nitride (hBN) interface stabilizes 1T over by ?100 mJ m –2, su...

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...

We welcome readers to this Special Issue of C. From the standpoint of economics of energy storage, carbon electrodes offer the practicality of large-scale applications with the promise of improved performance. Key to increases in energy storage and power delivery are the heterogeneous electron transfer (HET) rates with dissolved redox species. Perhaps the most common allotrope of carbon, graphi...

Na-ion batteries represent an effective energy storage technology with slightly lower energy and power densities but potentially lower material costs than Li-ion batteries. Here, we report a new polyanionic intercalation cathode material of an unusual chemical class: sidorenkite (Na3MnPO4CO3). This carbonophosphate compound shows a high discharge capacity (∼125 mAh/g) and specific energy (374 W...

The intercalation of lithium into graphite was discovered in the 1950's.' After that, many studies focused on the staged phases ' that are formed during lithium intercalation in graphite and in graphitic carbon types. Safran concluded that the staging phenomenon is the result of the competition between interlayer repulsive and in-plane attractive interactions between the intercalated lithium. S...

Porous- and hollow-structured LiNb3O8 anode material was prepared by a hydrothermal-assisted sintering strategy for the first time. The phase evolution was studied, and the formation mechanism of the porous and hollow structure was proposed. The formation of the unique structure can be attributed to the local existence of liquid phase because of the volatilization of Li element. As the anode ma...

Electron localization and polaron mobility in oxygen-deficient as well as Li-doped monoclinic tungsten trioxide have been studied in the adiabatic limit in the framework of density functional theory. We show that small polarons formed in the presence of oxygen vacancy prefer the bipolaronic W5+-W5+ configuration, whereas the W6+-W4+ configuration is found to be metastable. Our calculations sugg...

Disorder-driven degradation phenomena, such as structural phase transformations and surface reconstructions, can significantly reduce the lifetime of Li-ion batteries, especially those with nickel-rich layered-oxide cathodes. We develop a general free energy model for ion-intercalation materials function degree disorder, which represents density defects in host crystal. The accounts defect core...

Nanomaterials are anticipated to be promising storage media, owing to their high surface-to-mass ratio. The high hydrogen capacity achieved by using graphene has reinforced this opinion and motivated investigations of the possibility to use it to store another important energy carrier - lithium (Li). While the first-principles computations show that the Li capacity of pristine graphene, limited...