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Article Dans Une Revue AIP Advances Année : 2011

Effects of solvation shells and cluster size on the reaction of aluminum clusters with water

Résumé

Reaction of aluminum clusters, Aln (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 Aln-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 Aln 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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Dates et versions

hal-01690106 , version 1 (25-06-2019)

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Weiwei Mou, Satoshi Ohmura, Anne Hémeryck, Fuyuki Shimojo, Rajiv K Kalia, et al.. Effects of solvation shells and cluster size on the reaction of aluminum clusters with water. AIP Advances, 2011, 1 (4), ⟨10.1063/1.3664751⟩. ⟨hal-01690106⟩
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