Experimental and kinetic study of NO oxidation on model Pt catalysts

Bhatia, Divesh; McCabe, Robert W.; Harold, Michael P.; Balakotaiah, Vemuri

doi:10.1016/j.jcat.2009.05.020

Cited by 176 publications

(133 citation statements)

References 27 publications

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“…As seen here, NO * is the predominant species at low temperature as in agreement with the model of Bhatia et al [6]. By increasing temperature, it is apparent that NO oxidation reaction progressed more rapidly which gave higher coverage of NO2 * .…”

Section: Temperature-programmed Reaction Of No Oxidation (Base Case)supporting

confidence: 92%

“…In addition, high coverage of O * at high temperature as presented here confirmed the presence of Pt-Oxide formation which is known over Pt catalyst. Pt oxide formation itself is known to cause deactivation and hysteresis effect on NO oxidation reaction as reported in [6,[20][21][22].…”

Section: Temperature-programmed Reaction Of No Oxidation (Base Case)mentioning

confidence: 98%

“…Estimation of preexponential factors and activation energies for adsorption of NO, O2 and NO2 (step 1,3 and 5) were extracted from literature values of Bhatia et al [6]. Similarly, the preexponential factor and activation energy for surface reaction between NO * and O * in step 7 was also fixed to the value of Bhatia et al [6]. The kinetic parameters for step 8 were estimated from thermodynamics of overall NO oxidation reaction.…”

Section: Rate Expression and Kinetic Parametersmentioning

confidence: 99%

“…For this reason, kinetic studies of NO oxidation over Pt/Al2O3 have gained a lot of interests from a number of research groups. Mechanistic studies through microkinetic modeling of NO oxidation over Pt/Al2O3 have been widely available in literature for instance in [4][5][6][7][8].…”

Section: Introductionmentioning

confidence: 99%

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Kinetic Modeling of C3H6 Inhibition on NO Oxidation over Pt Catalyst

Azis

Creaser

2016

Bull. Chem. React. Eng. Catal.

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Exhaust after treatment for lean burn and diesel engine is a complex catalytic system that consists of a number of catalytic units. Pt/Al2O3 is often used as a model Diesel Oxidation Catalyst (DOC) that plays an important role to facilitate oxidation of NO to NO2. In the present study, we proposed a detailed kinetic model of NO oxidation as well as low temperature C3H6 inhibition to simulate temperatureprogrammed reaction (TPR) data for NO oxidation over Pt/Al2O3. A steady-state microkinetic model based on Langmuir-Hinshelwood mechanism for NO oxidation was proposed. In addition, low temperature C3H6 inhibition was proposed as a result of site blocking as well as surface nitrite consumption. The model can explain the experimental data well over the studied temperature range.

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Section: Temperature-programmed Reaction Of No Oxidation (Base Case)supporting

confidence: 92%

Section: Temperature-programmed Reaction Of No Oxidation (Base Case)mentioning

confidence: 98%

Section: Rate Expression and Kinetic Parametersmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Kinetic Modeling of C3H6 Inhibition on NO Oxidation over Pt Catalyst

Azis

Creaser

2016

Bull. Chem. React. Eng. Catal.

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“…Recent experimental results suggest that the kinetically relevant step involves the adsorption and diffusion of mobile oxygen species on vacancy sites within an O* covered surface. 39 Herein we do not attempt to distinguish whether O 2 adsorption or O 2 splitting controls the rate but instead consider only the direct dissociative adsorption from the gas phase. Preliminary DFT results suggest that adsorption of oxygen on Pt surfaces at high oxygen coverages can be limiting.…”

Section: Reaction Mechanismmentioning

confidence: 99%

First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions

Mei

Neurock

2010

Ind. Eng. Chem. Res.

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The kinetics for NO reduction over supported platinum under lean condition were investigated by firstprinciples-based kinetic Monte Carlo simulation over three-dimensional Pt nanoparticles. Model platinum nanoparticles with diameters ranging from 2.3 to 4.6 nm were constructed using a truncated octahedral cluster consisting of a two (100) facets and eight (111) facets. First-principles density functional theory (DFT) calculations were used to calculate the intrinsic kinetic parameters including the binding energies for all of the surface intermediates as well as the activation barriers and reaction energies that comprise the reaction mechanism over the (100) and (111) facets, as well as the (111)/(100) edge sites on the three-dimensional nanoparticle. Both intra-and inter-facet diffusion of adsorbates were included to model surface diffusion effects over the particle surface. The simulation results show that under lean conditions where there is excess oxygen, NO reduction to N 2 occurs solely on the (100) facets. The oxidation of NO to NO 2 , while much more favored on the (111) facets, can occur on both (100) and (111) facets. Only small amounts of N 2 O form over the (100) facets. The simulated apparent activation energies for N 2 and NO 2 formation over the entire particle are 45 and 42 kJ/mol, respectively. The latter is in agreement with experimentally measured value of 39 kJ/mol [Mulla, S. S., et al., Catal. Lett. 2005, 100, 267]. The effects of particle size on the activities of NO reduction to N 2 and NO oxidation to NO 2 depend upon the ratios of exposed surface sites. For the threedimensional model Pt nanoparticles examined here, the fractions of the (100) terrace sites are similar while the fraction of the (111) terrace sites increases with increasing particle size. As a result, the activity for NO reduction is somewhat insensitive to the particle size which symmetrically increases the numbers of (111) and (100) facets as the size increases. NO reduction, however, increases much more dramatically when the number of the (100) sites increases over the (111) sites. NO oxidation activity, on the other hand, appears to increase with increasing particle size regardless of the symmetry or shape of the particle as the reaction occurs predominantly over the (111) sites but can also take place on the (100) terrace sites. The structure insensitivity for NO oxidation is consistent with experimental results.

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Revisiting the steady states of NO/O₂/C₃H₆ on monolithic Pt/BaO/Al₂O₃ using bifurcation analysis

Xü

Lai

et al. 2013

AIChE Journal

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in Wiley Online Library (wileyonlinelibrary.com) While NOx storage and reduction is periodically operated, steady-state studies have been widely carried out to investigate the involved reaction mechanisms and effects of operating parameters. Due to the complex reaction chemistry and its coupling with transport phenomena, multiplicity may exist. A steady-state monolith reactor model accounting for microkinetics and reaction heat effects was proposed in this study to avoid the evaluation of enthalpies of microreaction steps. Three simplified versions of the monolith model were developed based on various assumptions of the axial gradients. Steady-state behaviors of NO/O 2 /C 3 H 6 system were investigated. A predictor-corrector (PC) continuation method that does not require explicit evaluation of Jacobian Matrix was developed to solve the nonlinear system with a variable parameter of feed temperature. Model predictions were compared with experimental results.

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Experimental and kinetic study of NO oxidation on model Pt catalysts

Cited by 176 publications

References 27 publications

Kinetic Modeling of C3H6 Inhibition on NO Oxidation over Pt Catalyst

Kinetic Modeling of C3H6 Inhibition on NO Oxidation over Pt Catalyst

First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions

Revisiting the steady states of NO/O₂/C₃H₆ on monolithic Pt/BaO/Al₂O₃ using bifurcation analysis

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Experimental and kinetic study of NO oxidation on model Pt catalysts

Cited by 176 publications

References 27 publications

Kinetic Modeling of C3H6 Inhibition on NO Oxidation over Pt Catalyst

Kinetic Modeling of C3H6 Inhibition on NO Oxidation over Pt Catalyst

First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions

Revisiting the steady states of NO/O2/C3H6 on monolithic Pt/BaO/Al2O3 using bifurcation analysis

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Revisiting the steady states of NO/O₂/C₃H₆ on monolithic Pt/BaO/Al₂O₃ using bifurcation analysis