The structure-related properties of Pt (111) surface estimated using the considered DFT methods are given in Figure . Optimized bulk lattice constants obtained using different methods are compared with the experimental lattice constant of 3.924 Å (Figure ). Methods within the same theoretical framework led to differences in lattice constants, as seen for DFT-D2 vs. D3. Applying dispersion correction via the DFT-D3 method shifts the lattice constants towards a better agreement with the experiment for both PBE and RPBE functionals. In contrast, the D2 method underestimates the lattice constant. The highest overestimation of lattice constants by revPBE and rPW86 methods can be expected of arising from the high repulsive interactions offered by these functionals at shorter intermetallic distances, which is in agreement with previous reports for Pt(111) surface. A similar overall trend is also observed for Pt(111) surface work function determined by these methods (Figure ). All the methods except PBE-D2 and rPW86 predict a work function value lying close to the experimental range of 5.7-6.1 eV. The structural relaxations of Pt (111)