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, quasi-1D nanoscroll structures that provide larger surface-to-volume ratio. Recently, we predicted layer-by-layer formation of stable oxide nanoscrolls directly from dichalcogenide precursors, eliminating the need for costly formation of two-dimensional oxides for a roll-up synthesis of nanoscrolls. In this study, we evaluate the suitability of those oxide nanoscroll materials MoO3, WO3, PdO2, HfO2, and GeO2 for solar-driven photocatalytic H2 production and storage. Using excited state theory simulations we discern their electronic properties as a function of interlayer scroll spacing and find them to possess electronic properties that are suitable for photocatalysis. Additionally, using ab initio molecular dynamics simulations we show that they are also suitable for H2 storage as the nanoscrolls exhibit 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 novel materials for advancing solar-driven hydrogen technologies.
@article{arxiv.2503.00217,
title = {Robust and tunable oxide nanoscrolls for solar-driven H$_2$ generation and storage},
author = {Adway Gupta and Arunima Singh},
journal= {arXiv preprint arXiv:2503.00217},
year = {2025}
}