Reaction mechanisms of dissociative chemisorption of HI, I2, and CH3I on a magic cluster Al13-

Jong Chan Kim, Kyoung Hoon Kim, Jaehoon Jung, Young Kyu Han

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11 Scopus citations

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 languageEnglish
Pages (from-to)1626-1631
Number of pages6
JournalJournal of Computational Chemistry
Volume29
Issue number10
DOIs
StatePublished - 30 Jul 2008

Keywords

  • Aluminum
  • Density functional calculations
  • Metal cluster
  • S2 reaction
  • Transition state

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