LNS-TiO2 nanosheets supported with transition metal single atoms for water splitting: First-principles screening

The utilization of photocatalysis for water splitting has garnered significant attention due to its environmentally friendly and sustainable attributes. In this study, density functional theory was employed to anchor 16 transition metals onto pristine LNS-TiO2 nanosheets. The findings indicated that Cr@TiO2, Co@TiO2, Zn@TiO2, and Nb@TiO2 exhibit exceptional hydrogen evolution reaction (HER) activity, surpassing that of Pt catalysts. Additionally, the modification of the d-band center formula enables the prediction of HER activity. Among the aforementioned candidates, Co@TiO2 demonstrates promising potential as an oxygen evolution reaction (OER) catalyst, while also displaying high carrier mobilities and greater photocurrent. Our theoretical research results will provide guidance for the design of LNS-TiO2 photocatalysts and contribute to the further understanding of the field of water splitting.