[3E01-11] Surface Science / Chemical Property (SS2)

10:00 AM - 10:15 AM JST(1:00 AM - 1:15 AM UTC)

[3E05] STM and DFT study of single-molecule acetylene dehydrogenation on Cu(111)

*Shoma Tateda^1,2, Minhui Lee^1,2, Daiki Katsube^2,3, Maki Inagaki², Michael Trenary⁴, Emiko Kazuma^1,2, Yousoo Kim^1,2,5,6 (1. The University of Tokyo (Japan), 2. RIKEN (Japan), 3. Japan Fine Ceramics Center (Japan), 4. University of Illinois Chicago (USA), 5. The Gwangju Institute of Science and Technology (Korea), 6. Institute for Basic Science (Korea))

Dehydrogenation of acetylene on metal surfaces is an important elementary process in the production of carbon materials and hydrocarbons. We investigated the dehydrogenation of a single acetylene molecule on Cu(111) using scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. When a tunneling current was applied to a single acetylene molecule, only a fully dehydrogenated C₂ product was observed. Unlike Cu(100), where a C₂H intermediate has been reported, no C₂H intermediate was detected on Cu(111), suggesting different reaction behavior on the two surfaces. DFT calculations suggest that this difference originates from the adsorption geometry of the C₂H intermediate on the two surfaces. On Cu(111), the direct conversion of acetylene to C₂ is expected to be driven by a lower reaction barrier for the second C–H bond dissociation together with the absence of an orientation change of the intermediate.

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