Adding Pieces to the CO/Pt(111) Puzzle: The Role of Dispersion

The so-called CO/Pt(111) puzzle, the experimentally demonstrated preference of CO to adsorb on the top site on the Pt(111) surface rather than the 3-fold hollow sites predicted by standard density functional theory (DFT) methods, was alleged to be solved by properly leveling the CO frontier molecular orbitals. However, the subtle energy difference between the top and hollow sites is of the same order of magnitude as the possible contribution of...