Adsorption of CO2 on N-Doped Carbon Materials: The Effect of the Subsurface Layer | Sciact - CRIS-система Института катализа

Adsorption of CO2 on N-Doped Carbon Materials: The Effect of the Subsurface Layer Научная публикация

Журнал

Surface Science
ISSN: 0039-6028

Вых. Данные

Год: 2025, Том: 762, Номер статьи : 122819, Страниц : 9 DOI: 10.1016/j.susc.2025.122819

Ключевые слова

Carbon dioxide; Carbon material; Nitrogen-containing adsorption sites; CO2 adsorption property regulation; DFT-MBD calculations; Subsurface graphite layer effect

Авторы

Dmitruk Kirill A. ^1,2 , Podolyako Ignat A. ^1,2 , Shlyapin Dmitry A. ¹ , Shubin Aleksandr A. ^1,2 , Netskina Olga V. ¹

Организации

1	Boreskov Institute of Catalysis SB RAS, 5 Akademika Lavrentieva ave., 630090 Novosibirsk, Russia
2	Novosibirsk State University, 1 Pirogova str., Novosibirsk, 630090, Russia

Информация о финансировании (1)

Министерство науки и высшего образования Российской Федерации (с 15 мая 2018)

FWUR-2024-0034

In this work, density functional theory (DFT) was employed to study CO2 adsorption on graphite sheets with different types of nitrogen-containing adsorption sites: graphitic-N, pyrrolic-N, pyridinic-N. A periodic graphite model consisting of two layers was used in this study, and many-body dispersion (MBD) corrections were utilized to accurately account for the interactions between the graphite layers and the CO2 molecule. For the first time, the effect of the subsurface graphite layer on the CO2 adsorption properties of nitrogen-doped carbon materials was investigated. It was shown that the substitution of carbon atoms with nitrogen results in a redistribution of the electron density between the surface and the subsurface layer, especially in the presence of a carbon vacancy. The electron density redistribution on the graphite surface has a significant impact on CO2 adsorption energy, the distance between the surface and the adsorbate molecule, and the geometry of CO2 during its interaction with the graphite layer. CO2 adsorption energy was found to increase in comparison to that on pristine graphite in the case of carbon materials containing one graphitic-N site or pyridinic-N sites with a varying (1–3) number of nitrogen atoms, allowing the regulation of adsorption properties.

Dmitruk K.A. , Podolyako I.A. , Shlyapin D.A. , Shubin A.A. , Netskina O.V.
Adsorption of CO2 on N-Doped Carbon Materials: The Effect of the Subsurface Layer
Surface Science. 2025. V.762. 122819 :1-9. DOI: 10.1016/j.susc.2025.122819 WOS Scopus CAPlus OpenAlex

Поступила в редакцию:	3 мар. 2025 г.
Принята к публикации:	7 авг. 2025 г.
Опубликована online:	8 авг. 2025 г.
Опубликована в печати:	1 дек. 2025 г.

Web of science:	WOS:001554850000001
Scopus:	2-s2.0-105012922155
Chemical Abstracts:	2025:1968848
OpenAlex:	W4413121012

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