Harnessing Ti3C2-WS2 nanostructures as efficient energy scaffoldings for photocatalytic hydrogen generation

Two-dimensional (2D) Ti 3 C 2 MXene have attracted a lot of attention as frontier materials for the development of effective photocatalysts that can transform solar energy into chemical energy, which is essential for water splitting to produce hydrogen. Here, we use first principle calculations to understand the structural, electronic, and vibrational features of a novel heterostructure comprising a monolayer of tungsten disulfide (WS 2 ) and titanium carbide (Ti 3 C 2 ) MXene. Our theoretical calculations revealed that the Ti 3 C 2 maximizes the interfacial contact area with the WS 2 monolayer creating a strong p –- d hybridization for the WS 2 /Ti 3 C 2 heterostructure. As a result, a well-constructed Schottky junction is enabled, facilitating an interconnected electron pathway across the interface which is conducive for an efficient photocatalytic performance. Further, the experimentally designed WS 2 /Ti 3 C 2 heterostructure and its photocatalytic activity based on the synergistic action between MXene and WS 2 is investigated. Optical properties calculated are compared with experimental data derived from UV–Visible spectroscopy. The excellent conductivity and stability along with the light absorption in the visible region of WS 2 /Ti 3 C 2 enhances the photocatalytic performance approaching photocurrent densities of ∼33 and 120 μA/cm 2 in the HER and OER region, respectively. Overall, the present research not only improves our understanding of WS 2 /Ti 3 C 2 heterostructure for an improved photocatalytic activity, but also provides an efficient method toward sustainable hydrogen production. • WS 2 /Ti 3 C 2 heterostructure exhibits Gamma point band tuning. • p-d hybridization is responsible to tailor the optical properties. • Schottky junction formation leads to interconnected electron pathways. • A novel WS 2 /Ti 3 C 2 heterostructure shows an efficient photocatalyst for hydrogen generation.