The hydrogen evolution reaction (HER) is a promising process to produce high purity
hydrogen gas. However, the overpotential of this reaction hinders its practical applications …

To explore the possibility of hydrogen storage, we conducted dispersion-corrected density
functional theory (DFT-D3) simulations on pristine, defected and metals (including Na and K …

Here, we report a theoretical design of transition metals (TMs) anchored two-dimensional
(2D) holey graphyne (HGY) based catalyst for the hydrogen evolution reaction (HER) …

Topological insulators are centered on the objective that a spin-locked surface state exhibits
exceptional spin transport properties with an insulating bulk. In the present work, we predict …

At present, the precious metal Pt is a common catalyst for large-scale hydrogen evolution
reaction (HER) production of hydrogen, but due to its high price and scarcity, finding an …

Photocatalytic water splitting for clean hydrogen fuel production provides a promising
approach to solve the energy and environmental issues. Recently, two-dimensional (2D) …

The scientific community is actively searching for a cost-effective, easily available and
exceptionally efficient catalyst to substitute expensive and scarce catalysts based on …

A methodical computational investigation was performed to gain insights into the factors and
mechanisms that determine the catalytic activity of molybdenum phosphide (MoP). We …

Using first-principles calculations, we explore the potentials of boron hydride (BH) for
hydrogen (H 2) storage. Lithium (Li) and potassium (K) dopants enhance the H 2 storage …

Despite the current research aims at replacing expensive metals like Platinum with non-
noble metals for producing hydrogen via hydrogen evolution reaction (HER), practical …