The Coadsorption of Chlorine and Oxygen on Ag(111): Detection of Electrophilic Oxygen in the ClO and ClO3 Quasimolecules | Sciact - CRIS-система Института катализа

The Coadsorption of Chlorine and Oxygen on Ag(111): Detection of Electrophilic Oxygen in the ClO and ClO3 Quasimolecules Научная публикация

Журнал

Journal of Chemical Physics
ISSN: 0021-9606 , E-ISSN: 1089-7690

Вых. Данные

Год: 2025, Том: 163, Номер: 8, Номер статьи : 084717, Страниц : 12 DOI: 10.1063/5.0277774

Ключевые слова

Density functional theory, Quasimolecules, Chlorine, Oxygen, Electrophilicity, Silver, Scanning tunneling microscopy

Авторы

Andryushechkin Boris V. ¹ , Shevlyuga Vladimir M. ¹ , Komarov Nikita S. ¹ , Pavlova Tatiana V. ¹ , Eltsov Konstantin N. ¹ , Bukhtiyarov Valerii I. ²

Организации

1	Prokhorov General Physics Institute of the Russian Academy of Sciences, Vavilov str. 38, 119991 Moscow, Russia
2	Boreskov Institute of Catalysis, Pr. Lavrentieva 5, 630090 Novosibirsk, Russia

Информация о финансировании (1)

Российский научный фонд

24-63-00037

The coadsorption of chlorine and oxygen on the Ag(111) surface has been studied with low-temperature scanning tunneling microscopy in combination with density functional theory (DFT) calculations. The coadsorption systems were created in two ways: either by the oxidation of the chlorinated Ag(111) surface or by chlorination of the oxidized sample. Depending on the stoichiometry, a series of new well-ordered coadsorbed structures containing both oxygen and chlorine atoms has been discovered. The DFT analysis has shown that all the structures correspond to the reconstruction of the silver (111) surface. Moreover, the reconstruction is formed by silver triangles with atoms occupying either fcc or hcp positions. Most chlorine and oxygen atoms occupy nearly fourfold positions similar to those in the p(4 × 4)-O and (3 × 3)-Cl reconstructions. A characteristic feature of all coadsorbed structures is the presence of bright objects, which we associate with ClO3 and ClO quasimolecules. Using DFT, we calculated the O 1s binding energies for all oxygen atoms in the structures. The binding energy of oxygen atoms in the nearly fourfold positions is 528 eV [as in the Ag(111)-p(4 × 4)-O phase], while the binding energies of oxygen atoms in ClO3 and ClO quasimolecules are 531 and 530 eV, respectively, indicating their electrophilic nature.

Andryushechkin B.V. , Shevlyuga V.M. , Komarov N.S. , Pavlova T.V. , Eltsov K.N. , Bukhtiyarov V.I.
The Coadsorption of Chlorine and Oxygen on Ag(111): Detection of Electrophilic Oxygen in the ClO and ClO3 Quasimolecules
Journal of Chemical Physics. 2025. V.163. N8. 084717 :1-12. DOI: 10.1063/5.0277774 WOS Scopus OpenAlex

Поступила в редакцию:	25 апр. 2025 г.
Принята к публикации:	6 авг. 2025 г.
Опубликована online:	27 авг. 2025 г.
Опубликована в печати:	28 авг. 2025 г.

Web of science:	WOS:001560141000008
Scopus:	2-s2.0-105014324038
OpenAlex:	W4413763003

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