Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Adsorption of CO2 on N-doped carbon materials: the effect of the subsurface layer. / Dmitruk, Kirill A.; Podolyako, Ignat A.; Shlyapin, Dmitry A. и др.
в: Surface Science, Том 762, 122819, 12.2025.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Adsorption of CO2 on N-doped carbon materials: the effect of the subsurface layer
AU - Dmitruk, Kirill A.
AU - Podolyako, Ignat A.
AU - Shlyapin, Dmitry A.
AU - Shubin, Aleksandr A.
AU - Netskina, Olga V.
N1 - This work was supported by project FWUR-2024–0034.
PY - 2025/12
Y1 - 2025/12
N2 - 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.
AB - 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.
KW - CO2 adsorption property regulation
KW - Carbon dioxide
KW - Carbon material
KW - DFT-MBD calculations
KW - Nitrogen-containing adsorption sites
KW - Subsurface graphite layer effect
UR - https://www.mendeley.com/catalogue/cfd90232-fb58-3ba4-a03d-1f76ff5ba756/
UR - https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=105012922155&origin=inward
U2 - 10.1016/j.susc.2025.122819
DO - 10.1016/j.susc.2025.122819
M3 - Article
VL - 762
JO - Surface Science
JF - Surface Science
SN - 0039-6028
M1 - 122819
ER -
ID: 68772184