A first-principles investigation of Janus MoSSe as a catalyst for photocatalytic water-splitting

Photocatalytic water splitting using semiconductor electrocatalysts in photoelectrochemical cells is an appealing approach to converting sunlight and water into clean and renewable hydrogen fuel. Janus MoSSe monolayer has recently been suggested as a promising photocatalyst for water splitting. Here we report a theoretical first-principles analysis on the feasibility of this material to be a photocatalyst for water-splitting. The results show that H-2 can be easily produced by the photo-reduction reaction of 2H(2)O + 2e(-photon) -> H-2 + 2OH(-) on the Se-surface, whereas it is difficult to produce O-2 by the photo-oxidation reaction of 2H(2)O + 4 h(+photon) -> O-2 + 4H(+) on the S-surface. We conclude that the Janus MoSSe monolayer is an inefficient catalyst for photocatalytic overall water-splitting.

Automated summary

The Janus MoSSe monolayer has been proposed as a photocatalyst for water splitting, but the theoretical analysis suggests it may not be efficient due to the ease of producing H-2 on the Se surface compared to the difficulty of producing O-2 on the S surface.