Unveiling the effect of the polymerization degree of graphitic
carbon nitride on the surface functionalization by
low-temperature plasma: Insights from XPS and DFT study

J 2025

Unveiling the effect of the polymerization degree of graphitic carbon nitride on the surface functionalization by low-temperature plasma: Insights from XPS and DFT study

ZAŽÍMAL, František; Dušan PLAŠIENKA; Shalu ATRI; Lukáš VRÁNA; Olivier MONFORT et al.

Základní údaje

Originální název

Unveiling the effect of the polymerization degree of graphitic carbon nitride on the surface functionalization by low-temperature plasma: Insights from XPS and DFT study

Autoři

ZAŽÍMAL, František; Dušan PLAŠIENKA; Shalu ATRI; Lukáš VRÁNA; Olivier MONFORT; Petr STAVÁREK; Petr KLUSOŇ; Mojmír ŠOB a Tomáš HOMOLA

Vydání

Applied Surface Science, Elsevier, 2025, 0169-4332

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

20506 Coating and films

Stát vydavatele

Nizozemské království

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 6.900 v roce 2024

Označené pro přenos do RIV

Ano

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

XPS; DFT; Graphitic carbon nitride; Surface functionalization; Plasma treatment

Štítky

14312030, 14313010, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 9. 7. 2025 14:12, Mgr. Marie Novosadová Šípková, DiS.

Anotace

V originále

This study investigates the electronic structure and surface chemistry of graphitic carbon nitride (gCN) with distinct degrees of polymerization. We compare gCN materials prepared via conventional pyrolysis of melamine (M-gCN) and pyrolysis of a melamine-cyanuric acid complex (CM-gCN). Using X-ray photoelectron spectroscopy (XPS) and Density functional theory (DFT) calculations, we provide unique comparison of melon and fully-heptazine based gCN structures, enabling precise identification of core-level XPS components and resolving common discrepancies in the literature. To introduce carboxyl (COOH), amide (CONH2), and amine (NH2) groups on the surface of gCN, both materials (M-gCN−PT and CM-gCN-PT) were treated by low-temperature air plasma and the presence of these groups was confirmed by XPS and DFT analysis. We demonstrate that the polymerization degree of gCN influences the concentration and orientation of surface functional groups, with differences observed in the amide group binding depending on the gCN structure. We also discuss influence of surface functional groups on the band structure of the materials experimentally by valence band XPS spectra and DFT simulations by comparing calculated projected density of states (PDOS). This work highlights the critical role of polymerization in optimizing the functionalization efficiency of gCN, providing valuable insights for enhancing its performance in practical applications.

Návaznosti

GA23-06843S, projekt VaV

Název: Pokročilé tenkovrstvé fotokatalyzátory na bázi grafitického karbon nitridu

Investor: Grantová agentura ČR, Pokročilé tenkovrstvé fotokatalyzátory na bázi grafitického karbon nitridu

90239, velká výzkumná infrastruktura

Název: CEPLANT II

90251, velká výzkumná infrastruktura

Název: CzechNanoLab II

90254, velká výzkumná infrastruktura

Název: e-INFRA CZ II

Citovat

ZAŽÍMAL, František; Dušan PLAŠIENKA; Shalu ATRI; Lukáš VRÁNA; Olivier MONFORT; Petr STAVÁREK; Petr KLUSOŇ; Mojmír ŠOB a Tomáš HOMOLA. Unveiling the effect of the polymerization degree of graphitic carbon nitride on the surface functionalization by low-temperature plasma: Insights from XPS and DFT study. Applied Surface Science. Elsevier, 2025, roč. 699, August, s. 1-10. ISSN 0169-4332. Dostupné z: https://doi.org/10.1016/j.apsusc.2025.163073.

@article{2494844,
   author = {Zažímal, František and Plašienka, Dušan and Atri, Shalu and Vrána, Lukáš and Monfort, Olivier and Stavárek, Petr and Klusoň, Petr and Šob, Mojmír and Homola, Tomáš},
   article_number = {August},
   doi = {https://doi.org/10.1016/j.apsusc.2025.163073},
   keywords = {XPS; DFT; Graphitic carbon nitride; Surface functionalization; Plasma treatment},
   language = {eng},
   issn = {0169-4332},
   journal = {Applied Surface Science},
   title = {Unveiling the effect of the polymerization degree of graphitic carbon nitride on the surface functionalization by low-temperature plasma: Insights from XPS and DFT study},
   url = {https://doi.org/10.1016/j.apsusc.2025.163073},
   volume = {699},
   year = {2025}
}

TY  - JOUR
ID  - 2494844
AU  - Zažímal, František - Plašienka, Dušan - Atri, Shalu - Vrána, Lukáš - Monfort, Olivier - Stavárek, Petr - Klusoň, Petr - Šob, Mojmír - Homola, Tomáš
PY  - 2025
TI  - Unveiling the effect of the polymerization degree of graphitic carbon nitride on the surface functionalization by low-temperature plasma: Insights from XPS and DFT study
JF  - Applied Surface Science
VL  - 699
IS  - August
SP  - 1-10
EP  - 1-10
PB  - Elsevier
SN  - 01694332
KW  - XPS
KW  - DFT
KW  - Graphitic carbon nitride
KW  - Surface functionalization
KW  - Plasma treatment
UR  - https://doi.org/10.1016/j.apsusc.2025.163073
N2  - This study investigates the electronic structure and surface chemistry of graphitic carbon nitride (gCN) with distinct degrees of polymerization. We compare gCN materials prepared via conventional pyrolysis of melamine (M-gCN) and pyrolysis of a melamine-cyanuric acid complex (CM-gCN). Using X-ray photoelectron spectroscopy (XPS) and Density functional theory (DFT) calculations, we provide unique comparison of melon and fully-heptazine based gCN structures, enabling precise identification of core-level XPS components and resolving common discrepancies in the literature. To introduce carboxyl (COOH), amide (CONH2), and amine (NH2) groups on the surface of gCN, both materials (M-gCN−PT and CM-gCN-PT) were treated by low-temperature air plasma and the presence of these groups was confirmed by XPS and DFT analysis. We demonstrate that the polymerization degree of gCN influences the concentration and orientation of surface functional groups, with differences observed in the amide group binding depending on the gCN structure. We also discuss influence of surface functional groups on the band structure of the materials experimentally by valence band XPS spectra and DFT simulations by comparing calculated projected density of states (PDOS). This work highlights the critical role of polymerization in optimizing the functionalization efficiency of gCN, providing valuable insights for enhancing its performance in practical applications.
ER  -

ZAŽÍMAL, František; Dušan PLAŠIENKA; Shalu ATRI; Lukáš VRÁNA; Olivier MONFORT; Petr STAVÁREK; Petr KLUSOŇ; Mojmír ŠOB a Tomáš HOMOLA. Unveiling the effect of the polymerization degree of graphitic carbon nitride on the surface functionalization by low-temperature plasma: Insights from XPS and DFT study. \textit{Applied Surface Science}. Elsevier, 2025, roč.~699, August, s.~1-10. ISSN~0169-4332. Dostupné z: https://doi.org/10.1016/j.apsusc.2025.163073.

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