Dual role of monolayer MoS2 in enhanced photocatalytic performance of hybrid MoS2/SnO2 nanocomposite

The enhanced photocatalytic performance of various MoS2-based nanomaterials has recently been observed, but the role of monolayer MoS2 is still not well elucidated at the electronic level. Herein, focusing on a model system, hybrid MoS2/SnO2 nanocomposite, we first present a theoretical elucidation of the dual role of monolayer MoS2 as a sensitizer and a co-catalyst by performing density functional theory calculations. It is demonstrated that a type-II, staggered, band alignment of similar to 0.49 eV exists between monolayer MoS2 and SnO2 with the latter possessing the higher electron affinity, or work function, leading to the robust separation of photoexcited charge carriers between the two constituents. Under irradiation, the electrons are excited from Mo 4d orbitals to SnO2, thus enhancing the reduction activity of latter, indicating that the monolayer MoS2 is an effective sensitizer. Moreover, the Mo atoms, which are catalytically inert in isolated monolayer MoS2, turn into catalytic active sites, making the monolayer MoS2 to be a highly active co-catalyst in the composite. The dual role of monolayer MoS2 is expected to arise in other MoS2-semiconductor nano-composites. The calculated absorption spectra can be rationalized by available experimental results. These findings provide theoretical evidence supporting the experimental reports and pave the way for developing highly efficient MoS (2)-based photocatalysts. Published by AIP Publishing.