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

TitleBond selectivity in electron-induced reaction due to directed recoil on an anisotropic substrate
Publication TypeJournal Article
Year of Publication2016
AuthorsAnggara, Kelvin, Huang Kai, Leung Lydie, Chatterjee Avisek, Cheng Fang, and Polanyi John C.
JournalNat. Commun.
Volume7
Pagination13690
Date Published12/2016
ISSN2041-1723
Keywordsaugmented-wave method, charge delocalization, dynamics, localized atomic reaction, metal-surfaces, reaction lar, rotational motion, si(111) 7x7, single-molecule, surface-reaction
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.

DOI10.1038/ncomms13690

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