Abstract
We have investigated the transition-state structures and reaction mechanisms for the dissociative chemisorption reactions of HI, I2, and CH3I on the magic cluster Al13-. The HI, I2, and CH3I molecules approach Al3- with an end-on orientation rather than a side-on orientation because of the more effective orbital overlap in the end-on orientation. The reactions of Al13- with HI and I2 would produce Al 13HI- and Al13I2-, respectively, because of large exothermic energy changes and relatively small activation energies. The reaction of Al13- with CH 3I is unlikely to take place because of the low mobility of CH 3 on Al13- and the high activation barrier for the SN2-type reaction. The dissociative chemisorption reactions are preferred thermodynamically to the abstractive chemisorption reactions.
Original language | English |
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Pages (from-to) | 1626-1631 |
Number of pages | 6 |
Journal | Journal of Computational Chemistry |
Volume | 29 |
Issue number | 10 |
DOIs | |
State | Published - 30 Jul 2008 |
Keywords
- Aluminum
- Density functional calculations
- Metal cluster
- S2 reaction
- Transition state