Abstract
The extensive use of acetonitrile in various fields of organic synthesis and electrochemistry has provided widespread interest in studying the processes of acetonitrile adsorption on metal surfaces. In this work, the adsorption of acetonitrile and deuterated acetonitrile on thePt(111)surface was studied by polarization–modulation infrared reflection-absorption spectroscopy in the temperature range of 80–150 K. It was found that the adsorption and desorption of acetonitrile on platinum occurred in the molecular form. The possible configuration of adsorption with coordination through the nitrogen atom was proposed. To support the interpretation of obtained experimental data, density functional theory calculations were performed for acetonitrile adsorption considering 2 types of possible adsorption configurations: “bridge” with both N and C atoms bonded to the surface (η2(C,N) mode) and “top” with coordination through the nitrogen atom (N-top mode). Adsorption energies and frequency shifts of acetonitrile were calculated for different coverages ofPt(111)surface, including the second molecular layer. A joint experimental-theoretical study confirmed the formation of ice-like multilayers of acetonitrile onPt(111)under the considered conditions when C≡N bond is kept.
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