Unravelling CO adsorption on model single-atom catalysts (SAC)

This dataset contains atomic position files (VASP POSCAR format) of structures relevant for our study regarding CO adsorption on SAC.

The computational details are given in the supplement material.

The dataset contains files for the following elements: Me=[Cu,Ag,Au,Ni,Pd,Pt,Rh,Ir].

1) for 2- or 5- fold coordinated SAC sites on the Fe3O4(001) surface,

POSCAR_Me_Fe3O4_001_2fold and POSCAR_Me_Fe3O4_001_5fold,

2) for atop sites on Me(111) and Me(001) surfaces,

(with larger reconstructions to avoid coverage effects, see discussion and details in SI),

POSCAR_Me_111 and POSCAR_Me_001

3) for sites on stable oxide surfaces,

POSCAR_Me_ox

The exact list of which oxides and surfaces are investigated can be found again in the SI.

Additionally, the same above mention structure files can be found in their CO-adsorbed version (Me+CO).