Bond selectivity in electron-induced reaction due to directed recoil on an anisotropic substrate

Kelvin Anggara, Kai Huang, Lydie Leung, Avisek Chatterjee, Fang Cheng and John C. Polanyi ()
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Kelvin Anggara: Lash Miller Chemical Laboratories, University of Toronto
Kai Huang: Lash Miller Chemical Laboratories, University of Toronto
Lydie Leung: Lash Miller Chemical Laboratories, University of Toronto
Avisek Chatterjee: Lash Miller Chemical Laboratories, University of Toronto
Fang Cheng: Lash Miller Chemical Laboratories, University of Toronto
John C. Polanyi: Lash Miller Chemical Laboratories, University of Toronto

Nature Communications, 2016, vol. 7, issue 1, 1-6

Abstract: Abstract Bond-selective reaction is central to heterogeneous catalysis. In heterogeneous catalysis, selectivity is found to depend on the chemical nature and morphology of the substrate. Here, however, we show a high degree of bond selectivity dependent only on adsorbate bond alignment. The system studied is the electron-induced reaction of meta-diiodobenzene physisorbed on Cu(110). Of the adsorbate’s C-I bonds, C-I aligned ‘Along’ the copper row dissociates in 99.3% of the cases giving surface reaction, whereas C-I bond aligned ‘Across’ the rows dissociates in only 0.7% of the cases. A two-electronic-state molecular dynamics model attributes reaction to an initial transition to a repulsive state of an Along C-I, followed by directed recoil of C towards a Cu atom of the same row, forming C-Cu. A similar impulse on an Across C-I gives directed C that, moving across rows, does not encounter a Cu atom and hence exhibits markedly less reaction.

Date: 2016
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DOI: 10.1038/ncomms13690

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