Related papers: High capacity NbS2-based anodes for Li-ion batteri…
Metal-ion batteries are in huge demand to cope with the increasing need for renewable energy, especially in automobiles. In this work, we apply first-principle calculations to examine two-dimensional beryllium carbide (2D-Be2C) as a…
We systematically evaluate the prospects of a novel 2D nanomaterial, phosphorene, as anode for Na-ion batteries. Using first-principles calculations, we determine the Na adsorption energy, specific capacity and Na diffusion barriers on…
Magnesium ion batteries (MIBs) are a potential field for the energy storage of the future but are restricted by insufficient rate capability and rapid capacity degradation. Magnesium-sodium hybrid ion batteries (MSHBs) are an effective way…
There is increasing interest in materials that combine energy-storing functions with augmented mechanical properties, ranging from flexibility in bending to stretchability to structural properties. In the case of lithium-ion batteries,…
Many key performance characteristics of carbon-based lithium-ion battery anodes are largely determined by the strength of binding between lithium (Li) and sp2 carbon (C), which can vary significantly with subtle changes in substrate…
We study Na ion diffusion and electrochemical performance of NaVO$_3$ (NVO) as anode material in Li/Na--ion batteries with the specific capacity of $\approx$350 mAhg$^{-1}$ at the current density 11~mAg$^{-1}$ after 300 cycles. Remarkably,…
Existence of van der Waals gaps renders two-dimensional (2D) materials ideal passages of lithium for being used as anode materials. However, the requirement of good conductivity significantly limits the choice of 2D candidates. So far only…
Li-CO$_2$ batteries are promising energy storage systems due to their high theoretical energy density and CO$_2$ fixation capability, relying on reversible Li$_2$CO$_3$/C formation during discharge/charge cycles. We present a multiscale…
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…
Two-dimensional (2D) materials as electrodes is believed to be the trend for future Li-ion and Na-ion batteries technologies. Here, by using first-principles methods, we predict that the recently reported borophene (2D born sheet) can serve…
Understanding degradation processes in lithium ion batteries is essential for improving long term performance and advancing sustainable energy technologies. Tin selenide (SnSe) has emerged as a promising anode material due to the high…
Rational synthesis of robust layered double hydroxides (LDHs) nanosheets for high-energy supercapacitors is full of challenges. Herein, we reported an ultrasonication-assisted strategy to eco-friendly fabricate NiFe-LDHs nanosheets for the…
Discovery of atomically thin black phosphorus (called phosphorene) holds promise to be used as an alternative two-dimensional material to graphene and transition metal dichalcogenides especially as an anode material for lithium-ion…
We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS$_2$) based on the density functional theory. The structures of NbS$_2$ at pressures from 0 to 200 GPa were predicted using…
Sodium-ion batteries (SIBs) have attracted a great deal of attention as potential low-cost energy storage alternatives to Lithium-ion batteries (LIBs) due to the intrinsic safety and great abundance of sodium on Earth. For developing…
Despite significant potential as energy storage materials for electric vehicles due to their combination of high energy density per unit cost and reduced environmental and ethical concerns, Co-free lithium ion batteries based off layered Mn…
The potential of tetra-penta-deca-hexagonal graphene (TPDH-gr), a recently proposed 2D carbon allotrope as an anodic material in lithium ion batteries (LIB), was investigated through density functional theory (DFT) calculations. The results…
As a storage material for Li-ion batteries, graphene/molybdenum disulfide (Gr/MoS2) composites have been intensively studied in experiments. But the relevant theoretical works from first-principles are lacking. In the current work,…
This study explores the potential of MoS$_2$ polymorphs, specifically the semiconducting 2H phase and the metallic 1T$^\prime$ phase, as anchoring materials to enhance the electrochemical performance of lithium-sulfur (Li--S) batteries.…
Sodium-ion batteries (SIBs) have received significant attention as promising alternative for energy storage applications owing to the large availability and low cost of sodium. In this paper we study the electrochemical behavior of…