To model the (110) surface of TaN surface slabs with five layers were used with 20 Å of vacuum in the c-direction. Two different sizes of slab supercells were used, a smaller (1×4) surface supercell for single metal atom adsorption with dimensions 9.05 Å×11.7 Å×30.5 Å and 60 TaN units, and a larger (2×8) surface supercell for 4-and 29-metal atom adsorption with dimensions 18.1 Å×23.4 Å×30.5 Å and 240 TaN units. For the smaller slab, a 2×2×1 Monkhorst-Pack k-point sampling mesh was used while for the larger slab the gamma point sampling was used. For geometry relaxations a cutoff energy of 400 eV was used for the plane-wave basis and convergence for the electronic steps was set to an energy difference less than 10 -4 eV. The relaxation was performed using a conjugate gradient algorithm with a convergence criterion of the maximum force on the atoms less than 0.02 eV/Å. For ab-initio molecular dynamic simulation (aiMD) a cutoff energy of 250 eV was used and the convergence for the electronic steps was set to an energy difference less than 10 -2 eV.