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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/DF11P01OVV012" target="_blank" >DF11P01OVV012: New materials and technologies for the conservation of the materials of historical monuments and the preventive care</a><br>

Continuities

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

Publication year

2015

Confidentiality

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

Name of the periodical

Applied Catalysis B - Environmental

ISSN

0926-3373

e-ISSN

—

Volume of the periodical

168

Issue of the periodical within the volume

JUN 01

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

9

Pages from-to

132-140

UT code for WoS article

000352747200016

EID of the result in the Scopus database

2-s2.0-84920079482