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Effects of solvation shells and cluster size on the reaction of aluminum clusters with water
8. J. Petrovic and G. Thomas, Reaction of Aluminum with Water to Produce Hydrogen (U.S. Department of Energy, Washington, DC, 2008).
17. C. E. Bunker, M. J. Smith, K. A. S. Fernando, B. A. Harruff, W. K. Lewis, J. R. Gord, E. A. Guliants and D. K. Phelps, ACS Appl Mater Inter 2 (1), 11–14 (2010).
40. RO-H increases from 1.000 Å to 1.005 Å after the water molecule is absorbed by the superatom.
44. The initial and final states are obtained by the conjugate-gradient method with the energy tolerance of 0.001 eV except for the final state, for which the energy tolerance is 0.002 eV because it is not a stable minimum.
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Reaction of aluminum clusters, Al n (n = 16, 17 and 18), with liquid water is investigated using quantum molecular dynamics simulations, which show rapid production of hydrogen molecules assisted by proton transfer along a chain of hydrogen bonds(H-bonds) between water molecules, i.e. Grotthuss mechanism. The simulation results provide answers to two unsolved questions: (1) What is the role of a solvation shell formed by non-reacting H-bonds surrounding the H-bond chain; and (2) whether the high size-selectivity observed in gas-phase Al n -water reaction persists in liquid phase? First, the solvation shell is found to play a crucial role in facilitating proton transfer and hence H2 production. Namely, it greatly modifies the energy barrier, generally to much lower values (< 0.1 eV). Second, we find that H2 production by Al n in liquid water does not depend strongly on the cluster size, in contrast to the existence of magic numbers in gas-phase reaction. This paper elucidates atomistic mechanisms underlying these observations.
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