Related papers: Polylithiated (OLi2) functionalized graphane as a …
Graphene is thought to be a promising materials for many applications. However, pristine graphene is not suitable for most electrochemical devices, where defect engineering is crucial for its performance. We demonstrate how boron doping of…
Using density functional theory calculations, we show that the binding strength of a graphene monolayer on Pd(111) can vary between physisorption and chemisorption depending on its orientation. By studying the interfacial charge transfer,…
Using the density-functional-based tight-binding method we performed a systematic comparative study of stability, structural and electronic properties for 12 various types of graphene allotropes, which are likely candidates for engineering…
Multilayer graphene (MLG) thin films are deposited on silicon oxide substrates by mechanical exfoliation (or 'scotch-tape method') from Kish graphite. The thickness and number of layers are determined from both Atomic Force Microscopy (AFM)…
Alkali metal atoms (Li, Na, K, Rb, Cs), dimers and (2$\times$2) monolayers on a graphite (0001) surface have been studied using density functional theory, pseudopotentials, and a periodic substrate. The adatoms bind at the hollow site…
We report systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH$_2$, NaNH$_2$, KNH$_2$, and RbNH$_2$. The ground state…
For a film of liquid on a solid surface, the binding potential $g(h)$ gives the free energy as a function of the film thickness $h$ and also the closely related structural disjoining pressure $\Pi = - \partial g / \partial h$. The wetting…
A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…
The class of 2D carbon allotropes has garnered significant attention due to its exceptional optoelectronic and mechanical properties, crucial for diverse device applications, such as energy storage. This study employs density functional…
Hydrogen is a promising element for applications in new energy sources like fuel cells. One key issue for such applications is storing hydrogen. And, to improve storage capacity, understanding the interaction mechanism between hydrogen and…
In this chapter, the physisorption of hydrogen molecules in porous materials as possible hydrogen storage systems has been reviewed. Owing to the weak interaction between H2 molecules and the adsorbent, high storage capacities are typically…
The development of advanced materials with high specific energy is crucial for enabling sustainable energy storage solutions, particularly in applications such as lithium-air batteries. Lithium peroxide (Li$_{2}$O$_{2}$) is a key discharge…
Ultrahigh energy density batteries based on alpha-Li_xBN2 (1<x<3) positive electrode materials are predicted using density functional theory calculations. The utilization of the reversible LiBN2 + 2 Li+ + 2 e- -> Li3BN2 electrochemical cell…
We perform first-principles structure optimization, phonon frequency and finite temperature molecular dynamics calculations based on density functional theory to study the interaction of chlorine atoms with graphene predicting the existence…
Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotubes is capable of storing hydrogen with a mass density higher than 6.0 weight% and a volumetric density higher than 45 g/L. The boron…
Ultra-thin planar heterostructures of graphene and other two-dimensional crystals have recently attracted much interest. Very high carrier mobility in a graphene-on-boron nitride assembly is now well-established, but it has been anticipated…
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…
Hydrogen is a promising energy carrier that can push forward the energy transition because of its high energy density (142 MJ kg-1), variety of potential sources, low weight and low environmental impact, but its storage for automotive…
By employing the state-of-the-art density functional theory, we report the hydrogen storage capability of yttrium decorated C$_{24}$ fullerene. Single Y atom attached on C$_{24}$ fullerene can reversibly adsorb a maximum number of 6 H$_2$…
In order to improve the hydrogen storage properties of calcium hydride (CaH2), we have tuned its thermodynamical properties through fluorination. Using ab-initio total energy calculations based on density functional theory, the structural…