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Graphyne, a single atomic layer structure of the carbon six-member rings connected by one acetilenic linkage, is a promising anode of rechargeable batteries. In this paper, a first-principle study has been carried out on graphyne as a new candidate for the anode material of magnesium-ion batteries, using density functional theory calculations. The main focus is on the magnesium adsorption on graphyne surface. The structural properties such as adsorption height and energy, the most stable adsorption sites, the Band structure and DOS of the pristine graphyne the diverse Mg-decorated graphyne structures, and energy barrier against Mg diffusion are also calculated. As a consequence of the band structure and DOS of graphyne structures, it is found that the pristine graphyne and the Mg-decorated graphyne structures show a semiconducting nature and metallic behavior, respectively. Moreover, the migration behavior of Mg on graphyne for the main diffusion paths is determined by the Nudged Elastic Band (NEB) method.
Magnesium alanate Mg(AlH4)2 has recently raised interest as a potential material for hydrogen storage. We apply ab initio calculations to characterize structural, electronic and energetic properties of Mg(AlH4)2. Density functional theory calculation
We present a rigorous analysis of the Magnesium Aluminum Chloro Complex (MACC) in tetrahydrofuran (THF), one of the few electrolytes that can reversibly plate and strip Mg. We use emph{ab initio} calculations and classical molecular dynamics simulati
The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional phosphorene as elect
In search of better thermoelectric materials, we have systematically investigated the thermoelectric properties of a 122 Zintl phase compound EuCd$_{2}$As$_{2}$ using textit{ab-initio} density functional theory and semi-classical Boltzmann transport
Bismuth has recently attracted interest in connection with Na-ion battery anodes due to its high volumetric capacity. It reacts with Na to form Na$_3$Bi which is a prototypical Dirac semimetal with a nontrivial electronic structure. Density-functiona