Kinetic investigation of photo-catalytic activity of TiO 2 /metal nanocomposite in phenol photo-degradation using Monte Carlo simulation

Kinetic Monte Carlo simulation was applied to study the kinetics and photo-catalytic activity mechanism of TiO 2 anatase, P25, Au/TiO 2 , Pd/TiO 2 and Au–Pd/TiO 2 applied in photo-degradation of water pollutants including phenol. The reaction kinetic mechanisms of each aforementioned catalytic syste...

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Bibliographic Details
Published in:RSC advances 2015, Vol.5 (45), p.36108-36116
Main Author: Moradmand Jalali, Hamed
Format: Article
Language:English
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Summary:Kinetic Monte Carlo simulation was applied to study the kinetics and photo-catalytic activity mechanism of TiO 2 anatase, P25, Au/TiO 2 , Pd/TiO 2 and Au–Pd/TiO 2 applied in photo-degradation of water pollutants including phenol. The reaction kinetic mechanisms of each aforementioned catalytic system have been obtained. The values of the rate constant for each step of the reaction mechanisms were gained as adjustable parameters by kinetic Monte Carlo simulation. It was shown that the rate constant of formation of electron/hole pairs in metal loaded on titanium dioxide is greater than that of undoped TiO 2 because of electron transmission from titanium dioxide to the metal core. The kinetic study of metal performance in M/TiO 2 nano composites has demonstrated that the rate constant value of electron transfer from TiO 2 to Au is higher than that of Pd and Au–Pd. In this research the kinetic Monte Carlo simulation results agree qualitatively with the existing experimental data for phenol photo-decomposition.
ISSN:2046-2069
2046-2069
DOI:10.1039/C5RA02226F