Robust and tunable oxide nanoscrolls for solar-driven H₂ generation and storage

Hydrogen gas is a promising alternative to fossil fuels due to its high energy output and environmentally safe byproducts. Various morphologies of photocatalytic materials have been explored for high-efficiency H₂ production, for instance, 2D or quasi-1D nanoscroll structures that provide a larger surface-to-volume ratio. In this work, we employ data mining, first-principles simulations, and physio-mechanical models to theoretically predict layer-by-layer formation of five stable oxide nanoscrolls directly from dichalcogenide precursors. We further predict their electronic and optical properties as a function of interlayer scroll spacing and find them highly conducive for solar-driven photocatalysis. Additionally, using ab initio molecular dynamics simulations, we show that they are also suitable for H₂ storage as the nanoscrolls exhibit an effective trapping of hydrogen, even in the presence of defects and vacancies in the oxides. This work thus demonstrates the discovery of robust and tunable oxide nanoscrolls as materials for advancing solar-driven hydrogen technologies.