Hydrogen (H2) production via solar water splitting is one of the most ideal strategies for
providing sustainable fuel because this requires only water and sunlight. In achieving high …

Splitting of water with the help of photocatalysts has gained a strong interest in the scientific
community for producing clean energy, thus requiring novel semiconductor materials to …

We predict SnP3 to be an easily exfoliable and dynamically stable two-dimensional (2D)
material with thickness-dependent electronic properties. On the basis of density functional …

By means of density functional theory (DFT) computations, we systemically investigated
CO/O2 adsorption and CO oxidation pathways on a bi-atom catalyst, namely, a copper dimer …

Titanium dioxide (TiO 2) has promising applications in photocatalysis and energy-
conversion devices due to its low cost, outstanding conductivity, and excellent …

Electrocatalytic water spliting is the most attractive route for hydrogen production, but the
development of nonprecious, stable, and high-performance catalysts for hydrogen evolution …

By employing first-principles computations and particle-swarm optimization calculations, we
theoretically confirmed the honeycomb geometry of experimentally realized BC3 sheet …

Two-dimensional (2D) materials have attracted widespread attention due to their unique
physical and chemical properties. Here, by using density functional theory calculations, we …

The high intercalation capacitance of MXenes is attractive, but their performance as
electrodes in supercapacitors is limited by mass transport when increasing the thickness …

In this article, we propose a new two-dimensional CP 3 material with distinguished
properties from comprehensive first-principles calculations. It has excellent thermal …