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• W2469550343 startingPage "21928" @default.
• W2469550343 abstract "The dynamics of the Al17–·(H2O)2 system has been studied by means of potential energy surface computations combined with quasiclassical molecular dynamics simulations and transition state theory computations. The complete process of H2 generation has been analyzed. The system first undergoes water-splitting steps, generating HAl17OH–·(H2O) and H2Al17(OH)2– species. The cluster flexibility plays a major role in the dynamics, because it allows for a quick allocation of the excess energy of the hydrogen atom that splits from water. The result appears to be that H2 production is significantly delayed by the complexity of the potential energy surface and the presence of long-lived intermediates. It turns out that the dihydroxyl structures H2Al17(OH)2– can easily undergo further O–H bond breaking to generate the double- and triple-bridged oxo structures H3Al17O(OH)− or H4Al17O2–. On the basis of the dynamics computations, new mechanisms for H2 generation are proposed in which the dioxo structures play an important role. It is also shown that some intermediates have distorted forms of the Al frame that can be traced back to low-lying structures of the Al17– cluster. Tunneling does not appear to play a critical role, except in the first reaction steps, the water-splitting processes. The impact of the variation of the total energy of the system on the onset of H2 production and on the mechanism is discussed. Some conclusions could be applicable to the reaction of many other Al clusters with water." @default.
• W2469550343 created "2016-07-22" @default.
• W2469550343 creator A5000460023 @default.
• W2469550343 creator A5028824816 @default.
• W2469550343 creator A5060845694 @default.
• W2469550343 date "2015-09-14" @default.
• W2469550343 modified "2023-10-18" @default.
• W2469550343 title "Reaction Mechanisms and Dynamics of H₂ Generation in Microhydrated Al Clusters: The Role of Oxo–Hydroxyl and Dioxo Structures in the Al₁₇^–·(H₂O)₂ System" @default.
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• W2469550343 doi "https://doi.org/10.1021/acs.jpcc.5b04430" @default.
• W2469550343 hasPublicationYear "2015" @default.
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