Basic guidelines of first-principles calculations for suitable selection of electrochemical Li storage materials: a review

Abstract

In this work, the practical way of using the first−principles calculations in rechargeable Li batteries to understand the associated electrochemical Li storage reactions as well as support researchers in identifying...

NASICON-Type Na3V1.5Cr0.4Fe0.1(PO4)3: High-Voltage and High-Rate Cathode Materials for Sodium-Ion Batteries

“…A Hubbard U correction ( U = 5.89, 3.7, and 4.3 eV) was applied to the 3d orbitals of V, Cr, and Fe. − Our DFT calculations on modulated NVP (NVCFP) yield optimized lattice parameters a = b = 8.59 Å and c = 21.62 Å, and for unmodulated NVP, the lattice parameters were relaxed to a = b = 8.68 Å and c = 21.61 Å. We used the same methods as mentioned in our previously reported work to calculate the formation energies and convex hull as well as voltage calculations. , The grimme-d3 functional was implemented to perform external ion calculations . Furthermore, the VESTA tool was utilized to view the optimized crystal structures …”

Metalloid-doping in SMoSe Janus layers: first-principles study on efficient catalysts for the hydrogen evolution reaction

“…Transition metal dichalcogenide (TMD)-based two-dimensional (2D) materials have been strongly in focus recently due to their various structure-driven electronic and optical properties, suitable for a wide range of applications, such as in nanoelectronics, 1,2 spintronics, 3 gas sensing, 4,5 photocatalysis, 1,6–9 electro-catalysis, 10–15 electrochemical energy storage, 16–19 and photonics. 20,21 The hexagonal phase is the most common stable phase of 2D materials.…”