In this dataset, one can find all the input files, and some key output files, for the first-principles density functional theory (DFT) calculations performed for the article entitled "Facet-engineered TiO2 drives photocatalytic activity and stability of supported noble metal clusters during H2 evolution", which has been authored by: Yufen Chen, Lluís Soler, Claudio Cazorla, Jana Oliveras, Neus. G. Bastús, Víctor Puntes, and Jordi Llorca.

Some of the atomic structure files (POSCAR) were generated with the assistance of the VESTA (https://jp-minerals.org/vesta/en/) and VASPKIT (https://vaspkit.com/) softwares. The rest of input files were generated by hand with some text file editors. No special format applies to the input files (i.e., they can be editor with any text edition software). Specific details of the input and output files can be found in the VASP website (https://www.vasp.at/).