The increasing energy demand and technological advancements contribute to
environmental and energy crises. Addressing these challenges requires exploring …

The main crisis that impedes the way to successful hydrogen generation for energy
purposes is the paucity of efficient hydrogen storage materials. Using First Principles …

By performing the density functional theory simulations, we have studied the H2 adsorption
and desorption properties of the Ti‐functionalized holey graphyne system. The simulation …

In this first-principles study, based on Density Functional Theory, we assess the capacity of
metal-decorated, boron-doped, graphene-like monolayers of silicon carbide (SiC) to adsorb …

The in-plane hybrid structure of hexagonal boron nitride (BN) and graphene (Gr) with carbon–
boron and carbon–nitrogen interfaces under different boron-nitride and graphene …

The hydrogen storage properties of lithium functionalized graphene under external electric
fields have been studied in this work employing density functional theory (DFT) calculations …

In this study, H 2 adsorption properties on two-dimensional (2D) B 4 N monolayer modified
with Na atoms are comprehensively investigated via density functional theory (DFT). Our …

The conical cup-stacked carbon nanotubes (CSCNTs) are stacked by individual conical
graphene layers (CGL) with a large number of active C atoms on their walls, making them an …

This study presents four novel inorganic structures based on the biphenylene network
(BPN): planar BPN-ZnS (p-BPN-ZnS) and BPN-CdS (p-BPN-CdS) and buckled BPN-ZnS (b …

The photocatalytic process of 2D-materials can be greatly impacted by variations in pH or
strain-induced band structure and optical properties. These modifications may affect the …