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    • closedAccess   Theoretical Investigation of the Hydrogenation of (TiO2)N Clusters (N = 1–10) 

      Syzgantseva, Olga A.; González Navarrete, Patricio; Calatayud Antonino, Mónica; Bromley, Stefan; Minot, Christian ACS (2011-07)
      We present density functional calculations of H2 adsorption on small-sized titania clusters for (TiO2)N, N = 1–10. Initial hydrogen atoms easily bind with adsorption energies larger than 10 kcal/mol only to terminal oxygen ...