Replication Data for: Density functional theory calculations of facet-engineered TiO2 for H2 evolution performed with the VASP software

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.