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When Langmuir is too simple: H2 dissociation on Pd(111) at high coverage López, Núria (López Alonso) Lodziana, Zbigniew Illas i Riera, Francesc Salmeron, Miquel Pel·lícules fines Química física Química de superfícies Thin films Physical chemistry and chemical physics Surface chemistry Recent experiments of H2 adsorption on Pd(111) [T. Mitsui et al., Nature (London) 422, 705 (2003)] have questioned the classical Langmuir picture of second order adsorption kinetics at high surface coverage requiring pairs of empty sites for the dissociative chemisorption. Experiments find that at least three empty sites are needed. Through density functional theory, we find that H2 dissociation is favored on ensembles of sites that involve a Pd atom with no direct interaction with adsorbed hydrogen. Such active sites are formed by aggregation of at least 3 H-free sites revealing the complex structure of the "active sites." 2010-07-05T09:13:36Z 2010-07-05T09:13:36Z 2004 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion 0031-9007 https://hdl.handle.net/2445/13263 518833 eng Reproducció digital del document proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevLett.93.146103 Physical Review Letters, 2004, vol. 93, núm. 14, p. 146103-1-146103-4 http://dx.doi.org/10.1103/PhysRevLett.93.146103 (c) American Physical Society, 2004 info:eu-repo/semantics/openAccess 4 p. application/pdf application/pdf American Physical Society Articles publicats en revistes (Ciència dels Materials i Química Física)