arXiv subjects

Hetvi Jadav

Publications and source records attributed to Hetvi Jadav.

3 recordsLinked to original sources

arXiv2025

Hexagonal BeX (X: S, Te) monolayer as potential electrode material for alkali metal-ion batteries: A DFT perspective

Metal-ion batteries (MIBs) are essential for transitioning to a cleaner and more sustainable energy future. By employing the density functional formalism, we have investigated the hexagonal (h) monolayer of BeS and BeTe as electrode materials for alkali (Li and Na) MIBs. The structural and thermodynamic stability, adsorption of Li/Na atoms, density of states, diffusion, and migration of atoms, as well as capacity, are systematically investigated. The structures of h-BeS and h-BeTe remain stable upon the adsorption of adatoms, resulting in improved electronic conductivity of these monolayers. The climbing image-nudged elastic band calculations estimate a low diffusion barrier of 0.16 eV (0.01 eV) for Li (Na) in h-BeS and 0.20 eV (0.16 eV) for Li (Na) in h-BeTe. Additionally, a maximum storage capacity of 580 mAh g-1 for Li and 1305 mAh g-1 for Na in h-BeS, as well as 174 mAh g-1 for h-BeTe, is estimated for both metal ions.

cond-mat.mtrl-sci↗

arXiv2025

Density functional investigations on 2D-Be2C as an anode for alkali Metal-ion batteries

Metal-ion batteries are in huge demand to cope with the increasing need for renewable energy, especially in automobiles. In this work, we apply first-principle calculations to examine two-dimensional beryllium carbide (2D-Be2C) as a possible anode material for metal-ion (Na and K) batteries. 2D-Be2C is a semiconductor and becomes metallic by adsorbing metal ions. Negative adsorption energy indicates stable adsorption on the monolayer of Be2C. Alkali metal diffusion barrier and optimum path for minimum energy are studied within the framework of the climbing image nudged elastic band method. Here, six intermediate images are considered between the initial and final states. The lowest diffusion barriers for a single adsorbed Na and K atom are 0.016 and 0.026 eV, respectively. A maximum open circuit voltage of around 1 V is computed for K ions, whereas 0.5 V is for Na ions. Also, the maximum storage capacity of the Be2C monolayer is estimated at 1785 Ah/kg.

cond-mat.mtrl-sci↗

arXiv2025

Hydrogen Storage Potential of Chromium-Functionalized Graphene: A First-Principles Investigation

Sorbent materials, such as graphene-based systems coated with Cr, are being investigated as potential hydrogen storage materials. Graphene, a 2D material with a high surface-to-volume ratio, has been employed. A comparison is conducted between graphene systems with single vacancy defects and those without defects, using Cr adsorption. To verify the effectiveness of hydrogen storage, ab initio calculations are carried out both with and without Van der Waals interactions. The system's binding energy is calculated to assess efficiency. According to the Department of Energy in the United States, the ideal range for binding energy for reversible hydrogen storage is between 0.2 and 0.6 eV. To anticipate the stability of the efficient materials at room temperature, this work exploits the molecular dynamics computations to depict their thermal stability spectrum.

cond-mat.mtrl-sci↗