Advanced materials with various micro-/nanostructures have attracted plenty of attention for
decades in energy storage devices such as rechargeable batteries (ion-or sulfur based …

Using first-principles density functional theory (DFT) calculations, we evaluate the suitability
of BP-biphenylene (b-BP) and BP-graphenylene (g-BP) monolayers for Li+/Na+-ion and …

Two-dimensional (2D) materials with intrinsic metal properties are promising for battery
applications. Herein, we theoretically design a series of X 2 BC (X= Mg, Ca, Sr, Ti, V, Mo) …

In the wake of blue phosphorene's theoretical prediction and experimental synthesis, it has
emerged as an excellent candidate for anode materials in alkali-metal-ion batteries due to …

Lithium-ion batteries (LIBs) have always been the focus of researchers for energy storage
applications. Here, the first-principles density functional theory method was used to explore …

Due to the nitrogen atmosphere during the preparation of h-BN, N atoms are inevitably
introduced into h-BN crystals to form impurities. An in-depth understanding of the adsorption …

In this study, we performed density functional theory calculations to investigate Na
adsorption and diffusion properties on two-dimensional germanium phosphide (III)(GeP 3) …

Single Titanium (Ti) and Lithium (Li) atoms adsorption on Pristine and defective hexagonal
boron nitride (Ph-BN and BV-h-BN) monolayer were employed using Density Functional …