Correction: XSnS₃ (X = Ga, In) monolayer semiconductors as photo-catalysts for water splitting: a first principles study

First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts.

We adapt the computational hydrogen electrode approach to explicitly account for photo-generated charges and use it to computationally screen for viable catalyst/co-catalyst combinations for photo-catalytic water splitting. The hole energy necessary to thermodynamically drive the reaction is employed as descriptor for the screening process. Using this protocol and hybrid-level density-functiona...

First-Principles View on Photoelectrochemistry: Water-Splitting as Case Study

Photoelectrochemistry is truly an interdisciplinary field; a natural nexus between chemistry and physics. In short, photoelectrochemistry can be divided into three sub-processes, namely (i) the creation of electron-hole pairs by light absorption; (ii) separation/transport on the charge carriers and finally (iii) the water splitting reaction. The challenge is to understand all three processes on...

First Principles Study on Ta3N5:Ti3O3N2 Solid Solution As a Water- Splitting Photocatalyst

In this paper, we propose the new Ta3N5:Ti3O3N2 solid solution as a promising water-splitting photocatalyst. Using first principles computations, we study the phase stability, band gap, and band edge positions of the solid solution. The results suggest that the solid solution can likely be synthesized, and has a band gap lower than both its end members. The minimal band gap may be around 2.0 eV...

Inorganic Materials as Catalysts for Photochemical Splitting of Water

Photochemical splitting of water into H2 and O2 using solar energy is a process of great economic and environmental interest. Since the discovery of the first water splitting system based on TiO2 and Pt in 1972 by Fujishima and Honda, over 130 inorganic materials have been discovered as catalysts for this reaction. This review discusses the known inorganic catalysts with a focus on structure–ac...

Single-monolayer SiNx embedded in TiN: A first-principles study