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

Kelvin Anggara, Kai Huang, Lydie Leung, Avisek Chatterjee, Fang Cheng, John C. Polanyi*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

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.

Original languageEnglish
Article number13690
JournalNature Communications
Volume7
DOIs
StatePublished - 9 Dec 2016
Externally publishedYes

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