Related papers: High capacity NbS2-based anodes for Li-ion batteri…
Binary metallic phosphide, Nb2P5, belongs to technologically important class of materials. Quite surprisingly, a large number of physical properties of Nb2P5, including elastic properties and their anisotropy, acoustic, electronic (DOS,…
The diversified essential properties of the stage-n graphite alkali-intercalation compounds are thoroughly explored by the first-principles calculations. According to their main features, the lithium and non-lithium materials might be quite…
A new nanofibrous material, consisting of a conductive carbon core and an external layer made of vanadium oxide, has been studied as a cathode for aluminium-ion batteries. The material enables a mixed-ion intercalation mechanism, resulting…
Graphite, the standard commercial anode for Li-ion batteries, is thermodynamically incompatible with Na-ion batteries, leading researchers to search for alternative C-based structures (e.g., hard carbon, expanded graphite). In a simplified…
We investigate the Li2CuSb full-Heusler alloy using the first-principles electronic structure calculations and propose the electrochemical lithiation in this alloy. Band structure calculations suggest the presence of metallic nature in this…
SnS2 stands out as a highly promising two-dimensional material with significant potential for applications in the field of electronics. Numerous attempts have been undertaken to modulate the physical properties of SnS2 by doping with…
A Li-conversion alpha-Fe2O3@C nanocomposite anode and a high-voltage LiNi0.5Mn1.5O4 cathode are synthesized in parallel, characterized, and combined in a Li-ion battery. alpha-Fe2O3@C is prepared via annealing of maghemite iron oxide and…
In this work a 1D finite volume based model using coupled meshes is introduced to capture potential and species distribution throughout the discharge process in a lithium bismuth liquid metal battery while neglecting hydrodynamic effects,…
Many successful battery electrodes are based on 2D-layered materials. We have studied aluminium-ion batteries using molybdenum dichalcogenides: \ce{MoS2}, \ce{MoSe2} and MoSSe as active cathode materials. The batteries showed clear…
This computational research study analyzes the increase of the specific charge capacity that comes with the reduction of the anisotropic volume expansion during lithium ion insertion within silicon nanowires. This research paper is a…
Nanoporous carbon materials containing small domains of sp2-carbon with highly disordered structures are promising for supercapacitor applications. Herein, we synthesize amorphous carbon nanofoam with 98% volumetric void fraction and low…
The properties of the mixed system LiBH4 LiCl P2S5 are studied with respect to all-solid-state batteries. The studied material undergoes an amorphization upon heating above 601C, accompanied with increased Li+ conductivity beneficial for…
We propose a model for nanoscale supercapacitor consisting of two-dimensional insulating BN layers placed between two commensurate and metallic graphene layers. First-principles Density Functional calculations of structure optimized total…
Metastable cation-disordered compounds have greatly expanded the synthesizable compositions of solid-state materials and drawn sharp attention among battery electrochemists. While such a strategy has been very successful in a few well-known…
Graphyne, a single atomic layer structure of the carbon six-member rings connected by one acetilenic linkage, is a promising anode of rechargeable batteries. In this paper, a first-principle study has been carried out on graphyne as a new…
Controlling nanostructure from molecular, crystal lattice to the electrode level remains as arts in practice, where nucleation and growth of the crystals still require more fundamental understanding and precise control to shape the…
Advancing new ideas of rechargeable batteries represents an important path to meeting the ever increasing energy storage needs. Recently we showed rechargeable sodium/chlorine (Na/Cl$_2$) (or lithium/chlorine Li/Cl$_2$) batteries that used…
A remarkably high value of specific capacitance of 450 F/g has been observed through electrochemical measurements in the electrode made of multiferroic Bismuth Ferrite (BFO) in the form of nanorods protruding out. These BFO nanorods were…
Two-dimensional (2D) niobium oxydihalide NbOI$_2$ has been recently demonstrated as an excellent in-plane piezoelectric and nonlinear optical materials. Here we show that Janus niobium oxydihalide, NbO$XY$ (X, Y = Cl, Br, I and X$\neq$Y),…
Two-dimensional (2D) carbon allotropes have attracted growing interest for their structural versatility and potential in energy storage and nanoelectronics. We propose Athos-Graphene (AG), a novel 2D carbon allotrope inspired by the…