This review comprehensively covers the coordination chemistry of elemental phosphorus
during the years 2011–2020. The main part is dedicated to the activation of white …

The electronic, magnetic, and optical absorption properties of partial metal adsorbed WS 2
systems were calculated by using the first-principles approach. The optimal adsorption sites …

Photocatalysts for water splitting are of particular importance to a renewable energy based
energy and economic landscape. Two-dimensional (2D) semiconductors hold significant …

Based on first-principles calculations, we systematically investigate the electronic and
optical properties of van der Waals (vdW) heterostructures composed of graphene-like …

The electronic, magnetism, and optical absorption behaviors of transition metals adsorbed g-
GaN systems were investigated by employing density functional theory based on first …

Studying the adsorption of organic molecules is a good approach for exploring the electronic
conducts of two-dimensional (2D) materials. We utilized density functional theory (DFT) to …

The discovery of metals as catalytic centers for nitrogen reduction reactions (NRR) has
stimulated great enthusiasm for single-atom catalysts. However, the poor activity and low …

In this study, based on first-principles calculation, the structural, electronic, interfacial, and
optical properties of two-dimensional (2D) semiconductor vertical heterostructure …

Solar-powered production of hydrogen from water has been pursued as one of the solutions
to the global energy crisis. Meanwhile, two-dimensional (2D) materials have attracted …

In the present work, we consider electronic properties of WX 2 (X= S, Se) monolayers under
a biaxial strain ε b using the first principles study. Our calculations indicate that, at …