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Reaction Mechanisms of Dissociative Chemisorption of HI, I2, and CH3I on a Magic Cluster Al13

등록일
2008년 2월 12일 10시 26분 20초
접수번호
0783
발표코드
29P9포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
금 <발표Ⅴ>
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
김종찬, 김경훈, 정재훈, 한영규
(주)LG화학기술연구원 CRD연구소,
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 Al13 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 Al13HI and Al13I2, respectively, because of large exothermic energy changes and relatively small activation energies. The reaction of Al13 with CH3I is unlikely to take place because of the low mobility of CH3 on Al13 and the high activation barrier for the SN2-type reaction. The dissociative chemisorption reactions are preferred thermodynamically to the abstractive chemisorption reactions.

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