Assembling different 2D nanomaterials into heterostructures with strong interfacial
interactions presents a promising approach for novel artificial photocatalytic materials …

Single‐atom catalysts (SACs) provide well‐defined active sites with 100% atom utilization,
and can be prepared using a wide range of support materials. Therefore, they are attracting …

Photocatalytic water splitting to spontaneously produce H2 and O2 is a long-standing goal in
solar energy conversion, presenting a significant challenge without using sacrificial electron …

Two-dimensional Janus III–VI monolayers and corresponding van der Waals (vdW)
heterostructures present immense application potential in the solar energy conversion …

On the basis of first-principles calculations and non-adiabatic molecular dynamics (NAMD)
simulations, we explore the photocatalytic water splitting properties of PtSSe/ζ-Phosphorene …

In the current era, catalysts have gained intensive research interest in development of
sustainable energy as well as environmental remediation. Recent exploration of novel two …

In order to address imminent energy and environmental challenges, photocatalytic water
splitting emerges as a promising way for harnessing solar radiation to generate clean …

Enhancing the photocatalytic activity and suppressing the photocorrosion of two-
dimensional transition metal dichalcogenides (TMDCs) remain great challenges. Herein, we …

Two-dimensional (2D) van der Waals (vdW) heterostructures have attracted widespread
attention in photocatalysis. Herein, we employ a novel strategy utilizing first-principles high …

Abstract KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham
density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 …