Kinetic Monte Carlo simulation of 2,4,6-thrichloro phenol ozonation in the presence of ZnO nanocatalyst

Bashiri, Hadis; Rafiee, Marzieh

doi:10.1016/j.jscs.2014.11.001

Cited by 27 publications

(2 citation statements)

References 28 publications

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“…For simulation of the experimental data, we have used kMC method. It is a successful method for simulation of chemical reactions . Recently, we have utilized this method for studying the rate of H 2 S decomposition on Ni surface .…”

Section: Simulation Methodsmentioning

confidence: 99%

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Kinetic study of hydrogen sulfide decomposition on Pt(111) surface

Mohamadi

Bashiri

2019

Int J of Chemical Kinetics

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In this work, kinetic of H2S conversion to H2 molecule on the surface of Pt(111) is studied using kinetic Monte Carlo simulation. The results of simulation were fitted to the experimental temperature‐programed desorption spectra. The good agreement between the empirical and the simulated data confirms the proposed mechanism and kinetic data (activated energies and pre‐exponential factors). The influence of variables such as temperature and concentrations of H2S and H2 on the overall results of hydrogen production is studied. The condition is proposed in which the best yield of reaction at minimum temperature is obtained. Results show that platinum is a perfect catalyst for converting H2S to H2 and it has a perfect performance (98%) after 5 μs at low temperature of 227°C.

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Section: Simulation Methodsmentioning

confidence: 99%

“…It is a successful method for simulation of chemical reactions. [30][31][32][33] Recently, we have utilized this method for studying the rate of H 2 S decomposition on Ni surface. 12 Chemical Kinetic Simulator software (version 1.01 from IBM, Almaden Research Center) has been used in this work.…”

Section: Simulation Methodsmentioning

confidence: 99%