The functionalization effect of benzoic acid and anisole on the photocatalytic activity of monolayer MoS2

Abstract By means of density functional theory (DFT) computations, we investigated the functionalization effects of relatively non-toxic organic molecules (C 6 H 5 COOH and C 6 H 5 OCH 3 ) on the photocatalytic performance of monolayer MoS 2 . It is found that C 6 H 5 COOH and C 6 H 5 OCH 3 both are physically adsorbed on the surface of MoS 2 . The functionalization of C 6 H 5 COOH and C 6 H 5 OCH 3 on monolayer MoS 2 not only facilitate the separation of photoinduced carriers and improve the optical adsorption ability, but also make the band positions enough to drive water split into H 2 and O 2 . Thus, we propose that the C 6 H 5 COOH/MoS 2 and C 6 H 5 OCH 3 /MoS 2 can be potential photocatalysts for overall water splitting under visible light.