The adsorption and dissociation of the CO molecule on the aforementioned 81 TM surfaces have been evaluated through periodic DFT calculations, as implemented in the Vienna Ab-Initio Simulation Package (VASP) code . Projector Augmented Wave (PAW) pseudopotentials have been used to describe core electrons density and its interaction with the valence electron density . For the DFT calculations, the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional was chosen , known to be among the most suited and accurate in the description of both bulk and surface TM properties . For the better description of the long-range, dispersive forces interactions, Grimme's D3 correction has been accounted in the calculations , previously proven to deliver results comparable to the more-grounded many-body dispersion .