Listar por autoría "39185103-73ce-4ddd-8878-3b1d21cd6884"
Mostrando ítems 1-1 de 1
-
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 ...