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- Title
DFT studies of the adsorption and dissociation of HO on the Al cluster: origins of this reactivity and the mechanism for H release.
- Authors
Zhao, Jian-Ying; Zhao, Feng-Qi; Gao, Hong-Xu; Ju, Xue-Hai
- Abstract
A theoretical study of the chemisorption and dissociation pathways of water on the Al cluster was performed using the hybrid density functional B3LYP method with the 6-311+G(d, p) basis set. The activation energies, reaction enthalpies, and Gibbs free energy of activation for the reaction were determined. Calculations revealed that the HO molecule is easily adsorbed onto the Al surface, forming adlayers. The dissociation of the first HO molecule from the bimolecular HO structure via the Grotthuss mechanism is the most kinetically favorable among the five potential pathways for O-H bond breaking. The elimination of H in the reaction of an HO molecule with a hydrogen atom on the Al cluster via the Eley-Rideal mechanism has a lower activation barrier than the elimination of H in the reaction of two adsorbed H atoms or the reaction of OH and H. Following the adsorption and dissociation of HO, the structure of Al is distorted to varying degrees. [Figure not available: see fulltext.]
- Subjects
CHEMISORPTION; WATER; DENSITY functionals; FREE energy (Thermodynamics); MOLECULES; HYDROGEN
- Publication
Journal of Molecular Modeling, 2013, Vol 19, Issue 4, p1789
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-012-1730-7