Experimental data based combinatorial kinetic simulations for predictions of synergistic catalyst mixtures

Vuong, Hung R.; Binder, Andrew; Sutton, Jonathan E.; Toops, Todd J.; Savara, Aditya

doi:10.1016/j.cattod.2019.04.026

Cited by 3 publications

(4 citation statements)

References 46 publications

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“…This theory was useful for modelling the kinetic behavior of multicomponent catalysts and reactors. [64][65][66] More recently, Vuong et al 67 nitride would be less catalyst consuming for a process based on these technical catalysts. As already mentioned, besides reactivity, technical catalysts are also assessed in terms of their mechanical strength.…”

Section: Catalytic Behaviormentioning

confidence: 99%

Effect of Secondary Additives on the Properties of Vanadium-Aluminum Mixed Oxide Catalysts Used in the Oxidation of Propane

Medrano

Farin²,

Gaigneaux³

2020

Preprint

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<div>We investigated how secondary additives for tableting vanadium-aluminum</div><div>mixed-oxides affect the mechanical resistance, surface chemistry, and catalytic performance in</div><div>propane oxidation of tablets based on this material. The secondary additives were magnesium </div><div>oxide, silica, boron nitride, sepiolite, and zinc oxide while graphite was used as the primary</div><div>shaping agent. Our results showed that the changes in mechanical strength and porosity were</div><div>directly related to the softness and ductility of the secondary additive. Overall, we learned that</div><div>when manufacturing catalyst tablets, there is a compromise between mechanical strength and</div><div>loss in mesoporosity and surface area. On the other hand, the components of the formulated</div><div>tablets did not show signs of establishing a chemical interaction with the vanadium-aluminum</div><div>mixed oxide. Therefore, the effects of the additives that we found on the catalytic performance</div><div>were ascribed to the fact that the selected secondary additives may act as co-catalysts during</div><div>propane oxidation. In this sense, boron nitride and sepiolite were best for promoting both the</div><div>reactivity of the catalytic formulations while showing a better productivity of propene. The data</div><div>was interpreted suggesting that the promotion effect may be due to the combination of a redox</div><div>mechanism over the vanadium-aluminum mixed oxide phase and to a surface radical mechanism</div><div>occurring over the active moieties of these secondary additives.</div>

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Section: Catalytic Behaviormentioning

confidence: 99%

Effect of Secondary Additives on the Properties of Vanadium-Aluminum Mixed Oxide Catalysts Used in the Oxidation of Propane

Medrano

Farin²,

Gaigneaux³

2020

Preprint

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“…During chemical kinetics studies, it is often a goal to perform experiments with the intent of obtaining estimating chemical kinetic model parameters [1] . During such experiments, practitioners must make choices about values to use for experimental variables / conditions, as temperature, pressure, reaction time, number of measurements, and reactor volume.…”

Section: Introductionmentioning

confidence: 99%

“…CheKiPEUQ utilizes a Metropolis Hastings MCMC solver, as qualitatively described in the companion article to this article [1] . MCMC integrates over the parameter space

θ

numerically.…”

Section: Introductionmentioning

confidence: 99%

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CheKiPEUQ Intro 2: Harnessing Uncertainties from Data Sets, Bayesian Design of Experiments in Chemical Kinetics**

2020

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When choosing experimental conditions, Bayesian statistical tools can predict the experimental choices which will yield the highest information gain. Experimental choices could be temperature, pressure, reaction time, number of measurements, reactor volume, etc.. Three example analyses are presented here, each using the software Chemical Kinetics Parameter Estimation and Uncertainty Quantification (CheKiPEUQ). Information gain is a measure of reduction of uncertainty in a model's parameters. The three chemical system examples presented each illustrate Bayesian Design of Experiments using information gain. In the first chemical example, temperature selection impacts the information gain for the free energy of reaction in a two‐component equilibrium reaction. In the second example, temperature and pressure are explored for a competitive adsorption Langmuir replacement reaction system. The third example is a catalytic membrane reactor which is a culmination of the previous examples. The catalytic membrane reactor has a complex and nonlinear response in the observables which is solved by numerical evaluation. In the three examples, the experimental conditions are treated as design variables for maximizing information gain.

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Effect of secondary additives on the properties of vanadium‑aluminum mixed oxide tableted catalysts used in the oxidation of propane

2021

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Experimental data based combinatorial kinetic simulations for predictions of synergistic catalyst mixtures

Cited by 3 publications

References 46 publications

Effect of Secondary Additives on the Properties of Vanadium-Aluminum Mixed Oxide Catalysts Used in the Oxidation of Propane

Effect of Secondary Additives on the Properties of Vanadium-Aluminum Mixed Oxide Catalysts Used in the Oxidation of Propane

CheKiPEUQ Intro 2: Harnessing Uncertainties from Data Sets, Bayesian Design of Experiments in Chemical Kinetics**

Effect of secondary additives on the properties of vanadium‑aluminum mixed oxide tableted catalysts used in the oxidation of propane

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