Related papers: Aluminum functionalized silicene: a potential anod…
In this work, we demonstrate that an impugn of energy density for sodium chemistries can be prevail through an anode-free architecture enabled by the use of a (nanocarbon/Cobaltoxide) nucleation layer formed on Aluminium current collectors.…
Silver interlayers have been shown to enable smooth lithium deposition and cycling in anode-free solid-state batteries. Here, we report the atomic structure of the Ag and Li interface, showing that Li preferentially plates as FCC on both…
Garnet-type Li$_{6.25}$Al$_{0.25}$La$_3$Zr$_2$O$_{12}$ (Al-LLZO) solid electrolytes are promising for all-solid-state batteries but are limited by interfacial resistance. In this work, dense and graded tri-layer Al-LLZO electrolytes were…
Recently "carbon ene-yne" (CEY), a novel full carbon two-dimensional (2D) material was successfully synthesized by the solvent-phase reaction. Motivated by this experimental effort, we conducted extensive first-principles density functional…
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…
First-principles calculations using density functional theory and two methods in comparison, Quantum ESPRESSO and Siesta, are done on large supercells which describe different placements of two identical adsorbed alkali metal atoms (of…
Developing applicable two-dimensional (2D) electrode materials with high performance, especially with high ion storage capacity, has become an ever more obsessive quest in recent years. Based on first-principles calculations, we report that…
Black phosphorous is a layered material having a high capacity of 2596 mAh/g as a battery electrode, however it suffers from cracking due to high volume expansion during lithiation. These cracks causes loss of electrical contact in the…
Honeycomb layered oxides constitute an emerging class of materials that show interesting physicochemical and electrochemical properties. However, the development of these materials is still limited. Here, we report the combined use of…
Silicon anodes hold great promise for next-generation Li-ion batteries. The main obstacle to exploiting their high performance is the challenge of linking experimental observations to atomic structures due to the amorphous nature of Li-Si…
The electrolyte intercalation mechanism facilitates the insertion/extraction of charge into the electrode material in rechargeable batteries. Aluminum fluoride (AlF$_{3}$) has been used as an electrolyte in rechargeable aluminum batteries…
Using density functional theory calculations, we have investigated the structural, energetic, and electronic properties of ternary graphite intercalation compounds (GICs) containing alkali atoms (AM) and normal alkylamine molecules (nC$x$),…
Rational design of novel two-dimensional (2D) electrode materials with high capacity is crucial for the further development of Li-ion and Na-ion batteries. Herein, based on first-principles calculations, we systemically investigate Li and…
We have demonstrated a fiber lithium ion battery (LIB) fabricated by co-twisting a LiFePO4 composite-coated copper wire (cathode) together with an aluminum wire (anode). An all-solid LiPF6 composite layer functioning both as the electrolyte…
The electrode-electrolyte interfaces play pivotal roles in alkali-metal batteries, necessitating superior electrochemical stability, excellent electrical insulation, and high ionic conductivity. This study proposes using zeolites as…
The structure optimization, phonon, and ab initio finite temperature molecular dynamics calculations have been performed to predict that bilayer silicene has stable structure with AB stacking geometry and is more favorable energetically to…
Nanolaminated Al2O3/HfO2 thin films as well as single Al2O3 and HfO2 layers have been grown as gate dielectrics by Plasma Enhanced Atomic Layer Deposition (PEALD) technique on silicon carbide (4H-SiC) substrates. All the three dielectric…
Most recently, boron-graphdiyne, a {\pi}-conjugated two-dimensional (2D) structure made from merely sp carbon skeleton connected with boron atoms was successfully experimentally realized through a bottom-to-up synthetic strategy. Motivated…
Higher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity, but its significant volume change during lithiation and…
Developing sustainable battery electrode manufacturing methods is particularly pressing for alloying-type active materials, such as silicon, which often require additional energy-intensive and solvent-based processing to reinforce them with…