Related papers: Chemical engineering of adamantane by lithium func…
We have investigated the hydrogen storage capabilities of scandium decorated holey graphyne, a recently synthesized carbon allotrope, by applying density functional theory and molecular dynamics simulations. We have observed that one unit…
In order to identify potential hydrogen storage materials, worldwide attention has been focused on hydrides with high gravimetric and volumetric capacity. Hydrogen is a unique element that possess positive, negative or neutral oxidation…
A Lagrangean for the dynamics of an electromagnetic field in a dispersive and dissipative material is constructed (adapting some ideas by Bekenstein and Hannay) and an expression for the energy density that is positive is obtained from it.…
We investigate crystalline thermodynamic stable lithium silicides phases (LixSiy) with density functional theory (DFT) and a force-field method based on modified embedded atoms (MEAM) and compare our results with experimental data. This…
The layered structure of LiPdH was theoretically suggested to be a superconductor as a result of its larger electron-phonon coupling constant compared to that of PdH. However, the experimental results reported contrary findings, with no…
The structural asymmetry of two-dimensional (2D) Janus transition metal dichalcogenides (TMDs) produces internal dipole moments that result in interesting electronic properties. These properties differ from the regular (symmetric) TMD…
The increasing demand for sustainable energy solutions necessitates advancements in hydrogen storage technologies. This study investigates the hydrogen adsorption characteristics of graphene and a (8,0) carbon nanotube (CNT) decorated with…
This work reports the hydrogen storage, and delivery capacities of Sc and Y functionalized [1,1]paracyclophane using dispersion corrected density functional theory calculations. The Sc and Y atoms are bind strongly with benzene rings of…
We present a first-principles study of geometrical structure and energetics of hydrogen adsorbed on hexagonal single-walled silicon nanotubes (SiNTs). The adsorption behaviors of hydrogen molecules in SiNTs are investigated. The binding…
This study comprehensively examined the structural, electronic, electrochemical, and energy storage properties of boron-vacancy induced porous boron nitride monolayers (BN:VB) as multifunctional materials, anodes for MIBs and H2 storage…
Two-dimensional (2D) carbon-based materials are promising candidates for developing more efficient green energy conversion and storage technologies. This study presents a new 2D carbon allotrope, DOTT-Carbon, characterized by its…
Silicon suboxide is currently considered as a unique candidate for lithium ion batteries anode materials due to its considerable capacity. However, no adequate information exist about the role of oxygen content on its performance. To this…
Efficient and high capacity storage materials are indispensable for a hydrogen-based economy. In silico tools can accelerate the process of discovery of new adsorbent materials with optimal hydrogen adsorption enthalpies. Density functional…
Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the…
We use a combination of ab initio calculations and statistical mechanics to investigate the substitution of Li+ for Mg2+ in magnesium hydride (MgH2) accompanied by the formation of hydrogen vacancies with positive charge (with respect to…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…
We illustrate the main features of a recently proposed method based on ensemble density functional theory to divide rigorously a complex molecular system into its parts [M.H. Cohen and A. Wasserman, J. Phys. Chem. A 111, 2229 (2007)]. The…
The influence of solubilizing substitutional groups on the electronic and optical properties of functionalized pentacene molecules and crystals have been investigated. Density functional theory is used to calculate the electronic and…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…