Effects of solvation shells and cluster size on the reaction of aluminum clusters with water
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 mech...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2011-12-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.3664751 |