Chemisorption of benzene on Pt (111) surface: A DFT study with van der Waals interaction

We perform periodic Density Functional Theory (DFT) calculations to study adsorption of benzene on a Pt (1 1 1) surface. van der Waals (vdW) interaction is included using vdW-DF functionals. Benzene is found to chemisorb strongly, and we obtain adsorption energy and geometry at all possible unique orientations on Pt (1 1 1) surface which agree well with experiments and previous calculations. We also find that while vdW interaction is crucial to the energetics of adsorption of benzene on Pt (1 1 1), the equilibrium geometry of the adsorbed molecule and its electronic structure are not so sensitive to this interaction. (C) 2015 Elsevier B.V. All rights reserved.