Реферат: 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 the Pt(1 1 1) 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 of Pt(1 1 1) surface, including the second molecular layer. A joint experimental-theoretical study confirmed the formation of ice-like multilayers of acetonitrile on Pt(1 1 1) under the considered conditions when C≡N bond is kept.

Библиографическая ссылка: Glazneva T.S. , Laletina S.S. , Selivanova A.V. , Paukshtis E.A. , Kaichev V.V.
Adsorption of Acetonitrile on Pt(1 1 1) Surface: Combining Insights from Experiment and Theory
Applied Surface Science. 2024. V.669. 160520 :1-9. DOI: 10.1016/j.apsusc.2024.160520 WOS Scopus РИНЦ CAPlus OpenAlex

Даты:

Поступила в редакцию:	20 мар. 2024 г.
Опубликована online:	12 июн. 2024 г.
Опубликована в печати:	1 окт. 2024 г.

Идентификаторы БД:

Web of science:	WOS:001258993400001
Scopus:	2-s2.0-85196117583
РИНЦ:	68364375
Chemical Abstracts:	2024:1364590
OpenAlex:	W4399561160

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