Related papers: Polylithiated (OLi2) functionalized graphane as a …
The effects of fluorine functionalization on the hydrogen storage capability of alkaline decorated III\textsubscript{4}-V\textsubscript{4} monolayers is studied. This structure can store up to two hydrogen molecules per alkaline atom. Here,…
Using the WIEN2K code, the hydrogen storage capabilities of lithium compositions like LiXH$_3$ (X = Pd, Ag, Cd) hydrides are examined. Structural, electrical, mechanical, thermoelectric, and hydrogen storage properties of these hydrides are…
Motivated by the recent experimental study on hydrogen storage in MXene multilayers [Nature Nanotechnol. 2021, 16, 331], for the first time we propose a workflow to computationally screen 23,857 compounds of MXene to explore the general…
Aqueous asymmetric electrochemical capacitor, with their high power density and superior cycle stability in comparison to conventional batteries, are presently considered as the most promising contender for energy storage. However,…
Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to…
Despite advancements in silicon-based anodes for high-capacity lithium-ion batteries, their widespread commercial adoption is still hindered by significant volume expansion during cycling, especially at high active mass loadings crucial for…
Atomic layer deposition of ultrathin HfO2 on unmodified graphene from HfCl4 and H2O was investigated. Surface RMS roughness down to 0.5 nm was obtained for amorphous, 30 nm thick hafnia film grown at 180 degrees C. HfO2 was deposited also…
The miscibility of Au and Li exhibits a potential application as an adhesion layer and electrode material in secondary batteries. Here, to explore alloying properties, we constructed a neural network potential (NNP) of Au-Li binary systems…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…
Band gap tuning and dielectric properties of small organic ligands adsorbed on tin monolayers (stanene) have been investigated using first-principles calculations. Charge density analysis using density-functional theory shows that the…
Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…
We study the mechanics of pressurized graphene membranes using an experimental configuration that allows the determination of the elasticity of graphene and the adhesion energy between a substrate and a graphene (or other two-dimensional…
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…
Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions and chemical or Madelung terms, and a good description of van…
Collective modes of doped two-dimensional crystalline materials, namely graphene, MoS$_2$ and phosphorene, both monolayer and bilayer structures, are explored using the density functional theory simulations together with the random phase…
We report macroscopic sheets of highly conductive bilayer graphene with exceptionally high hole concentrations of ~ $10^{15}$ $cm^{-2}$ and unprecedented sheet resistances of 20-25 {\Omega} per square over macroscopic scales, and obtained…
The Ionization Potentials of small Li_N clusters are calculated with a Shell Correction Method. They are used to illustrate that, within the jellium approximation, deformed cluster shapes provide an adequate description of the observed…
Using first-principles calculations, we explore the possibility of functionalized graphene as high performance two-dimensional spintronics device. Graphene functionalized with O on one side and H on the other side in the chair conformation…
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…
The fluorination of mono- and bi-layer graphene have been studied by means of ab-initio DFT calculations. The stability of CF$_x$ systems are found to depend on both the F coverage and on the position of the F atoms regarding the C…