Experimental and DFT study of the degradation of 4-chlorophenol on hierarchical micro-/nanostructured oxide films

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F15%3A00441382" target="_blank" >RIV/61388955:_____/15:00441382 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.apcatb.2014.12.041" target="_blank" >http://dx.doi.org/10.1016/j.apcatb.2014.12.041</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.apcatb.2014.12.041" target="_blank" >10.1016/j.apcatb.2014.12.041</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Experimental and DFT study of the degradation of 4-chlorophenol on hierarchical micro-/nanostructured oxide films

Popis výsledku v původním jazyce

Hierarchical ZnO architectures were prepared by a facile electrochemical technique.Photocatalytic activity of hierarchical ZnO was enhanced by its micro/nanostructure.The DFT modeling of the photocatalytic degradation of 4-chlorophenol by OH radicals. Hierarchical ZnO nanoporous/nanowire architectures immobilized on a substrate were prepared by a facile two-step electrochemical technique. The layer optical properties have been characterized by absorption spectroscopy and photoluminescence measurements. The structures strongly absorbed UV light and had a high structural quality. The porosity of the hierarchical layers could be tuned by changing the duration of the second growth step. The photocatalytic activity of ZnO films was higher than that of arrayed ZnO nanowire layers and mesoporous ZnO films. The photocatalytic activity for 4-chlorophenol degradation could be enhanced by developing hierarchical structures with a high percentage exposure of polar (0001) facets, high specific surface area and good accessibility of the pollutant to the oxide surface. The modeling by density functional theory (DFT) of the degradation of 4-chlorophenol molecules by OH radicals lead to several important results, namely that the hydroxylation of the aromatic ring and its opening can occur in parallel releasing hydroperoxyl radical and hydroxyl radical, respectively. The restored OH radical can either further oxidize the primary ring opening product or attack another molecule of 4-chlorophenol. These computational results are in good agreement with the photocatalytic degradation observations made using both ZnO and TiO2 photocatalysts.

Název v anglickém jazyce

Experimental and DFT study of the degradation of 4-chlorophenol on hierarchical micro-/nanostructured oxide films

Popis výsledku anglicky

Hierarchical ZnO architectures were prepared by a facile electrochemical technique.Photocatalytic activity of hierarchical ZnO was enhanced by its micro/nanostructure.The DFT modeling of the photocatalytic degradation of 4-chlorophenol by OH radicals. Hierarchical ZnO nanoporous/nanowire architectures immobilized on a substrate were prepared by a facile two-step electrochemical technique. The layer optical properties have been characterized by absorption spectroscopy and photoluminescence measurements. The structures strongly absorbed UV light and had a high structural quality. The porosity of the hierarchical layers could be tuned by changing the duration of the second growth step. The photocatalytic activity of ZnO films was higher than that of arrayed ZnO nanowire layers and mesoporous ZnO films. The photocatalytic activity for 4-chlorophenol degradation could be enhanced by developing hierarchical structures with a high percentage exposure of polar (0001) facets, high specific surface area and good accessibility of the pollutant to the oxide surface. The modeling by density functional theory (DFT) of the degradation of 4-chlorophenol molecules by OH radicals lead to several important results, namely that the hydroxylation of the aromatic ring and its opening can occur in parallel releasing hydroperoxyl radical and hydroxyl radical, respectively. The restored OH radical can either further oxidize the primary ring opening product or attack another molecule of 4-chlorophenol. These computational results are in good agreement with the photocatalytic degradation observations made using both ZnO and TiO2 photocatalysts.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/DF11P01OVV012" target="_blank" >DF11P01OVV012: Nové materiály a technologie pro konzervaci materiálů památkových objektů a preventivní památkovou péči</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Applied Catalysis B - Environmental

ISSN

0926-3373

e-ISSN

—

Svazek periodika

168

Číslo periodika v rámci svazku

JUN 01

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

132-140

Kód UT WoS článku

000352747200016

EID výsledku v databázi Scopus

2-s2.0-84920079482