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Adsorption and dissociation of water on relaxed alumina clusters: a first principles study
Author(s) -
Fernandez E. M.,
Eglitis R.,
Borstel G.,
Balbás L. C.
Publication year - 2005
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200460003
Subject(s) - dissociation (chemistry) , chemistry , adsorption , stoichiometry , cluster (spacecraft) , ab initio , crystallography , molecule , atom (system on chip) , bond dissociation energy , linear combination of atomic orbitals , computational chemistry , density functional theory , basis set , organic chemistry , computer science , embedded system , programming language
Using previous results for the equilibrium geometries of stoichiometric (Al 2 O 3 ) n clusters as models for non ideal alumina surfaces, we obtain, from ab‐initio total energy LCAO calculations, the corresponding relaxed structures of the complexes H 2 O–(Al 2 O 3 ) n with n ≤ 7. Depending on the initial position of the water molecule relative to the cluster site, the complex evolves to different equilibrium structures, with and without dissociation of H 2 O, whose energetic, bond lengths, and charge transfer trends are studied as the morphology and size of the initial cluster change. Dissociation of H 2 O with the radical OH – bound on top of an Al atom and the proton H + bound to the second nearest neighbour O, is the dominant process for the reaction (Al 2 O 3 ) n + H 2 O with n = 4, in agreement with the one observed for the adsorption of H 2 O on the extended real surface. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)