By means of DFT calculations, using periodic boundary conditions and surface slab models, we have explored the static and dynamical behavior, with the estimate of diffusion barriers, of chemically adsorbed hydrogens on and below the surface of pristine ruthenium metallic nanoparticles at low coverage value. These new insights, combined with 2H electric field gradient parameters calculations, allows us to clearly predict the quadrupole fingerprint of deuterium atoms with respect to the Ru-D coordination modes. By comparing theoretical values of the quadrupole parameters with deuterium solid-state NMR on organometallic Ru nanoparticles data recently published (T. Pery et al., ChemPhysChem 6 (2005) 605), we show that 3-fold sites, usually known to be energetically favored, cannot explain the complete experimental linewidth of the 2H signals. Indeed, experimental high values of the quadrupole coupling constants of deuterium atoms on ruthenium nanoparticles indicate that bridging and on-top sites are likely to be also occupied.

Where do hydrogen atoms adsorb on ruthenium nanoparticles? A DFT study

239th National Meeting (2010)

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