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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F25%3A00637865" target="_blank" >RIV/67985858:_____/25:00637865 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0169433225007871?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0169433225007871?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.apsusc.2025.163073" target="_blank" >10.1016/j.apsusc.2025.163073</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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 fullyheptazine 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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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 fullyheptazine 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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20506 - Coating and films

Projekt

<a href="/cs/project/GA23-06843S" target="_blank" >GA23-06843S: Pokročilé tenkovrstvé fotokatalyzátory na bázi grafitického karbon nitridu</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Applied Surface Science

ISSN

0169-4332

e-ISSN

1873-5584

Svazek periodika

699

Číslo periodika v rámci svazku

AUG 1

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

10

Strana od-do

163073

Kód UT WoS článku

001469676800001

EID výsledku v databázi Scopus

2-s2.0-105001674970