Photocatalytic Degradation of Methylene Blue with ZnO Nanoparticles; a Joint Experimental and Theoretical Study

Photocatalytic Degradation of Methylene Blue with ZnO Nanoparticles; a Joint Experimental and Theoretical Study

Abstract: The present work focuses on the photocatalytic degradation and adsorption properties of Methylene Blue (MB) on ZnO nanoparticles from experimental and theoretical points of view. The photoreaction is carried out in a Pyrex photoreactor, equipped with a Krypton lamp. The kinetics of the degradation is explained in terms of Langmuir-Hinshelwood kinetic model. The results show that the pseudo-first-order equation is the model that gives the best fit to the experimental data. The value of the adsorption equilibrium constant is calculated as 0.128 L mg-1. The quantum mechanical cluster approach is used to model the adsorption of MB on the ZnO (0001) facet. Geometrical optimizations and vibrational analysis are performed using density functional theory methods. The calculations show a negative charge transfer from the substrate to the photocatalyst. The calculated value of the adsorption energy is in the range of chemical adsorption energies.

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Main Authors: Irani,Mehdi, Mohammadi,Tahereh, Mohebbi,Sajjad
Format: Digital revista
Language:English
Published: Sociedad Química de México A.C. 2016
Online Access:http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2016000400218
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spelling oai:scielo:S1870-249X20160004002182017-11-21Photocatalytic Degradation of Methylene Blue with ZnO Nanoparticles; a Joint Experimental and Theoretical StudyIrani,MehdiMohammadi,TaherehMohebbi,Sajjad Methylene Blue ZnO Photoreaction Langmuir-Hinshelwood DFT Abstract: The present work focuses on the photocatalytic degradation and adsorption properties of Methylene Blue (MB) on ZnO nanoparticles from experimental and theoretical points of view. The photoreaction is carried out in a Pyrex photoreactor, equipped with a Krypton lamp. The kinetics of the degradation is explained in terms of Langmuir-Hinshelwood kinetic model. The results show that the pseudo-first-order equation is the model that gives the best fit to the experimental data. The value of the adsorption equilibrium constant is calculated as 0.128 L mg-1. The quantum mechanical cluster approach is used to model the adsorption of MB on the ZnO (0001) facet. Geometrical optimizations and vibrational analysis are performed using density functional theory methods. The calculations show a negative charge transfer from the substrate to the photocatalyst. The calculated value of the adsorption energy is in the range of chemical adsorption energies.info:eu-repo/semantics/openAccessSociedad Química de México A.C.Journal of the Mexican Chemical Society v.60 n.4 20162016-12-01info:eu-repo/semantics/articletext/htmlhttp://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2016000400218en
institution SCIELO
collection OJS
country México
countrycode MX
component Revista
access En linea
databasecode rev-scielo-mx
tag revista
region America del Norte
libraryname SciELO
language English
format Digital
author Irani,Mehdi
Mohammadi,Tahereh
Mohebbi,Sajjad
spellingShingle Irani,Mehdi
Mohammadi,Tahereh
Mohebbi,Sajjad
Photocatalytic Degradation of Methylene Blue with ZnO Nanoparticles; a Joint Experimental and Theoretical Study
author_facet Irani,Mehdi
Mohammadi,Tahereh
Mohebbi,Sajjad
author_sort Irani,Mehdi
title Photocatalytic Degradation of Methylene Blue with ZnO Nanoparticles; a Joint Experimental and Theoretical Study
title_short Photocatalytic Degradation of Methylene Blue with ZnO Nanoparticles; a Joint Experimental and Theoretical Study
title_full Photocatalytic Degradation of Methylene Blue with ZnO Nanoparticles; a Joint Experimental and Theoretical Study
title_fullStr Photocatalytic Degradation of Methylene Blue with ZnO Nanoparticles; a Joint Experimental and Theoretical Study
title_full_unstemmed Photocatalytic Degradation of Methylene Blue with ZnO Nanoparticles; a Joint Experimental and Theoretical Study
title_sort photocatalytic degradation of methylene blue with zno nanoparticles; a joint experimental and theoretical study
description Abstract: The present work focuses on the photocatalytic degradation and adsorption properties of Methylene Blue (MB) on ZnO nanoparticles from experimental and theoretical points of view. The photoreaction is carried out in a Pyrex photoreactor, equipped with a Krypton lamp. The kinetics of the degradation is explained in terms of Langmuir-Hinshelwood kinetic model. The results show that the pseudo-first-order equation is the model that gives the best fit to the experimental data. The value of the adsorption equilibrium constant is calculated as 0.128 L mg-1. The quantum mechanical cluster approach is used to model the adsorption of MB on the ZnO (0001) facet. Geometrical optimizations and vibrational analysis are performed using density functional theory methods. The calculations show a negative charge transfer from the substrate to the photocatalyst. The calculated value of the adsorption energy is in the range of chemical adsorption energies.
publisher Sociedad Química de México A.C.
publishDate 2016
url http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2016000400218
work_keys_str_mv AT iranimehdi photocatalyticdegradationofmethylenebluewithznonanoparticlesajointexperimentalandtheoreticalstudy
AT mohammaditahereh photocatalyticdegradationofmethylenebluewithznonanoparticlesajointexperimentalandtheoreticalstudy
AT mohebbisajjad photocatalyticdegradationofmethylenebluewithznonanoparticlesajointexperimentalandtheoreticalstudy
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