NDLI: DFT studies of the adsorption and dissociation of H2O on the Al13 cluster: origins of this reactivity and the mechanism for H2 release

Content Provider	Springer Nature Link
Author	Zhao, Jian Ying Zhao, Feng Qi Gao, Hong Xu Ju, Xue Hai
Copyright Year	2013
Abstract	A theoretical study of the chemisorption and dissociation pathways of water on the Al13 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 H2O molecule is easily adsorbed onto the Al13 surface, forming adlayers. The dissociation of the first H2O molecule from the bimolecular H2O structure via the Grotthuss mechanism is the most kinetically favorable among the five potential pathways for O–H bond breaking. The elimination of H2 in the reaction of an H2O molecule with a hydrogen atom on the Al cluster via the Eley–Rideal mechanism has a lower activation barrier than the elimination of H2 in the reaction of two adsorbed H atoms or the reaction of OH and H. Following the adsorption and dissociation of H2O, the structure of Al13 is distorted to varying degrees. Figure Potential energy surface along the reaction coordinate for steps 5–9, calculated at the B3LYP/6-311+G(d,p) level
Starting Page	1789
Ending Page	1799
Page Count	11
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	19
Issue Number	4
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2013-01-12
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Al13 cluster Water dissociation Reaction mechanism H2 release DFT Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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