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We investigated the stability and mechanical and electronic properties of fifteen metastable mixed $sp^2$-$sp^3$ carbon allotropes in the family of interpenetrating graphene networks (IGNs) using density functional theory (DFT) within the…
The expected high performance of graphene-based electronics is often hindered by lack of adequate doping, which causes low carrier density and large sheet resistance. Many reported graphene doping schemes also suffer from instability or…
We carried out density functional calculation to study Co$_{13}$ clusters on graphene. We deposit several free isomers in different disposition respect to hexagonal lattice nodes, studying even the $hcp$ $2d$ isomer recently obtained as the…
Since the discovery of graphene oxide (GO), the most accessible of the precursors of graphene, this material has been widely studied for applications in science and technology. In this work, we describe a procedure to obtain GO dispersions…
This paper presents a detailed study of the hydrogen adsorption properties of small silicon-lithium binary nanoclusters. The stabilities of H2 adsorbed binary clusters are assured by maximum hardness and minimum electrophilicity principle.…
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…
By means of Density Functional Theory calculations we evaluate several lithium carbonate - graphite interface models as a prototype of the Solid Electrolyte Interphase capping layer on graphite anodes in lithium-ion batteries. It is found…
Energy storage devices with liquid_metal electrodes have attracted interest in recent years due to their potential for mechanical resilience, self_healing, dendrite_free operation, and fast reaction kinetics. Gallium alloys like Eutectic…
The discovery of near-room-temperature superconductivity in compressed hydrides has sparked intensive research efforts to identify superconducting hydrides stable at low or even ambient pressures. Herein, we demonstrate a new mechanism for…
Hard disk drives (HDDs) are used as secondary storage in a number of digital electronic devices owing to low cost ($<$0.1\$/GB at 2016 prices) and large data storage capacity (10TB with a 3.5 inch HDD). Due to the exponentially increasing…
Hydrogen and hydrides materials have long been considered promising materials for high-temperature superconductivity. But the extreme pressures required for the metallization of hydrogen-based superconductors limit their applications. Here,…
The increasing demand for energy storage solutions has spurred intensive research into next-generation battery technologies. Oxygen-ion batteries (OIBs), which leverage mixed ionic-electronic conducting (MIEC) oxides, have emerged as…
Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P1-H5I, consisting of zigzag chains of HI (delta+)and H2(delta-) molecules, is stable between 30-90 GPa. Cmcm-H2I and…
The increase in threats from global warming due to the consumption of fossil fuels requires our planet to adopt new strategies to harness the inexhaustible sources of energy. Hydrogen is an energy carrier which holds tremendous promise as a…
First-principles DFT calculations on the hydrides Ca2NiH6, Sr2NiH6, and Ba2NiH6 reveal key thermodynamic properties. These compounds exhibit increasing entropy and heat capacity with temperature, and are thermodynamically stable at elevated…
Graphene is a fascinating 2D material that is being widely investigated for use in electronic devices due to its unique electronic and materials properties. Also, because of its high thermal stability and inertness, it is considered a…
Novel materials capable of storing hydrogen or/and methane at high gravimetric and volumetric densities are required for hydrogen vehicles to be widely employed as a clean alternative to fossil-based vehicles. Metal-Organic Frameworks…
Intermetallic compounds such as {A$_{2}$B$_{7}$} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capacity. We compute the absorption isotherm of…
In this work, the room temperature polar vapor sensing behavior of two dimentional (2D) heterojunction Graphene-TiS3 materials and TiS3 nanoribbons is investigated. TiS3 nanoribbons were synthesized via chemical vapor transport (CVT) and…
Metal hydrides remain an intriguing alternative to conventional gaseous and liquid hydrogen storage methods, offering high volumetric storage density and enhanced hydrogen storage safety at ambient conditions. In this regard, the…