Hydrogen sulfide decomposition on Ni surface: A kinetic Monte Carlo study

Bashiri, Hadis; Mohamadi, Simin

doi:10.1016/j.apcata.2015.10.030

Cited by 15 publications

(18 citation statements)

References 21 publications

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“…Maximum conversion of H 2 S using these catalysts was about 32% at temperature 1173K. Kinetic Monte Carlo (kMC) simulation has been used to simulate H 2 S decomposition on Ni surface . Conversion of H 2 S to H 2 on Ni surface obtained was 95.13% at 600 K. Among previous studies, the results of this study have showed high yield of hydrogen production at lower temperature.…”

Section: Introductionmentioning

confidence: 71%

“…Koestner and coworkers studied thermal decomposition of H 2 S on Pt(111) surface. We used their empirical temperature program desorption spectra to check the simulation results.…”

Section: Resultsmentioning

confidence: 99%

“…We examined some mechanism that showed the best fitting of experimental data. The following mechanism has been applied:

{normalH}_{2} S_{((), g)} + * \leftrightarrow {normalH}_{2} {normalS}_{((), ad)},

{normalH}_{2} {normalS}_{((), ad)} + * \leftrightarrow H {normalS}_{((), ad)} + {normalH}_{((), ad)},

S {normalH}_{((), ad)} + * \leftrightarrow {normalS}_{((), ad)} + {normalH}_{((), ad)},

{normalH}_{((), ad)} + {normalH}_{((), ad)} \leftrightarrow {normalH}_{2_{(normalg)}} + 2 *,

{normalS}_{((), ad)} + {normalS}_{((), ad)} \to {normalS}_{2_{(normalg)}} + 2 * .

…”

Section: Resultsmentioning

confidence: 99%

“…The input data to start the simulation were initial concentrations, temperature ( t f ), the steps of mechanism, and their rate constants reported in Table . They were chosen in accordance with the experimental condition of Koestner et al . H 2 S was adsorbed on Pt(111) surface at 110 K ( T A = 110 K), and then temperature increases by slope 10 K/s ( β = 10 K/s) to obtain the temperature‐programed desorption (TPD) spectra.…”

Section: Resultsmentioning

confidence: 99%

“…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 . Chemical Kinetic Simulator software (version 1.01 from IBM, Almaden Research Center) has been used in this work .…”

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: Introductionmentioning

confidence: 71%

“…Koestner and coworkers studied thermal decomposition of H 2 S on Pt(111) surface. We used their empirical temperature program desorption spectra to check the simulation results.…”

Section: Resultsmentioning

confidence: 99%

“…We examined some mechanism that showed the best fitting of experimental data. The following mechanism has been applied:

{normalH}_{2} S_{((), g)} + * \leftrightarrow {normalH}_{2} {normalS}_{((), ad)},

{normalH}_{2} {normalS}_{((), ad)} + * \leftrightarrow H {normalS}_{((), ad)} + {normalH}_{((), ad)},

S {normalH}_{((), ad)} + * \leftrightarrow {normalS}_{((), ad)} + {normalH}_{((), ad)},

{normalH}_{((), ad)} + {normalH}_{((), ad)} \leftrightarrow {normalH}_{2_{(normalg)}} + 2 *,

{normalS}_{((), ad)} + {normalS}_{((), ad)} \to {normalS}_{2_{(normalg)}} + 2 * .

…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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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A new approach to study the degradation of the organic pollutants by A-doped MxOy/B photocatalysts

Arabameri

Bashiri

2022

Environ Sci Pollut Res

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This work presents a new approach and a comprehensive mechanism to study the kinetics of the photodegradation of the organic pollutants. The vital role of various operational factors on the degradation of the organic pollutants is explained using this method. The proposed approach is based on the simple strategies and a powerful computational method. Two new variables "the effective concentration of photon" (Ieff) and "the effective concentration of the reactive-centers" (RC) are defined to better understanding the effect of operational parameters on the organic pollutants photodegradation. The optimum conditions of the photocatalytic degradation can be determined with the help of this method. This approach was used to study the kinetics of photodegradation of the organic pollutants on the A − doped M x O y /B photocatalysts. The provided mechanism has been examined with the some experimental data.The high correlations between the experimental data and the fitting results under different conditions prove this mechanism could be reliable.

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Dynamic Monte Carlo simulations of the reaction mechanism of hydrogen production from formic acid on Ni(1 0 0)

Rafiee

Bashiri

2019

Applied Surface Science

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Hydrogen sulfide decomposition on Ni surface: A kinetic Monte Carlo study

Cited by 15 publications

References 21 publications

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

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

A new approach to study the degradation of the organic pollutants by A-doped MxOy/B photocatalysts

Dynamic Monte Carlo simulations of the reaction mechanism of hydrogen production from formic acid on Ni(1 0 0)

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Hydrogen sulfide decomposition on Ni surface: A kinetic Monte Carlo study

Cited by 15 publications

References 21 publications

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

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

A new approach to study the degradation of the organic pollutants by A-doped MxOy/B photocatalysts

Dynamic Monte Carlo simulations of the reaction mechanism of hydrogen production from formic acid on Ni(1 0 0)

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Dynamic Monte Carlo simulations of the reaction mechanism of hydrogen production from formic acid on Ni(1 0 0)