Catalytic Cycles and Selectivity of Hydrocarbon Cracking on Y-Zeolite-Based Catalysts

Yaluris, G.; Madon, R.J.; Rudd, Dale F.; Dumesic, James A.

doi:10.1021/ie00036a004

Cited by 22 publications

(20 citation statements)

References 28 publications

(37 reference statements)

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“…The normal and iso-olefins of a given carbon number were also lumped together (Schweitzer et al 1999). Several catalytic cracking experiments were conducted, and their mechanisms were confirmed using this method (Yaluris et al 1994, Valéry et al 2007, Froment 2014). …”

Section: Relumping Methods For Single-event Theorymentioning

confidence: 99%

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Progress in kinetic predictions for complex reaction of hydrocarbons: from mechanism studies to industrial applications

Shi

Tan

Sun

2016

Reviews in Chemical Engineering

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AbstractKinetic predictions for complex reaction systems of hydrocarbons are theoretically and technologically crucial to the petrochemical industry. Among several proposed kinetic models, a lumping kinetic model is a comparatively simple and developed method wherein a complex system is lumped into several pseudo-components. To acquire more accurate mechanistic information, kinetic models at the mechanistic level are developed, such as single-event kinetic and structure-oriented models. However, the number of kinetic parameters increases exponentially in these methods. Lumping kinetic methods are then reexamined, and kinetic models, such as relumping single-event kinetic methods, bimolecular methods, and special pseudo-component methods, are proposed to simplify the reaction system. Many mathematical methods, such as annealing algorithm or artificial neural networks, have also been developed to solve these complex reaction problems. Although a number of complex intrinsic reaction studies have been introduced, the combination of excellent prediction performances and practical industrial applicability remains a central challenge facing this field. This situation motivated this study, to review the recent development of reaction prediction models and their application in industrial processes. Furthermore, the practical applications of these possible pathways of kinetic predictions for mechanistic studies are addressed.

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Section: Relumping Methods For Single-event Theorymentioning

confidence: 99%

“…where n e is the number of single-event elementary steps, and the global symmetry number σ A and transition state σ T reflect the influence of molecular geometry (Yaluris et al 1994, Beirnaert et al 2001). …”

Section: Mechanism Of Single-event Catalytic Crackingmentioning

confidence: 99%

Progress in kinetic predictions for complex reaction of hydrocarbons: from mechanism studies to industrial applications

Shi

Tan

Sun

2016

Reviews in Chemical Engineering

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“…As kinetic parameter predictions moved into TST, the kinetic constant equation of the elementary reaction was deduced, as shown in Equation 2. [35][36][37] According to the theory, in a reaction in which the reactants A + B leads to products C + D, the reaction will first form an unsteady transition state of (AB) ≠ . Then, this transition state intermediate quickly decomposes into products C + D.…”

Section: Transition State Theorymentioning

confidence: 99%

Advances in modeling hydrocarbon cracking kinetic predictions by quantum chemical theory: A review

Shi

2018

Int J Energy Res

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Summary In the modeling of hydrocarbon thermal cracking processes, complicated reaction networks of multicomponent reactants make kinetic parameter predictions very challenging. To solve this problem, the additivity method and Evans‐Polanyi equation were proposed for the prediction of kinetic factors. As the calculation of kinetic parameters using quantum chemical theory was used for higher accuracy, new additivity methods at the quantum theory level were developed for the prediction of thermodynamic kinetic parameters. At the same time, a reaction class transition state theory RC‐TST, analogous to the Evans‐Polanyi equation, was proposed by considering quantum factors for kinetic constant evaluation. Quantum calculation methods promoted mechanistic studies of electronic effects to accurately reveal the kinetic constant rules with different structural factors. Under these circumstances, kinetic parameter predictions by different quantum chemical computation methods were firstly introduced and reviewed. Meanwhile, development of the new additivity method and RC‐TST theory at the quantum chemistry level were summarized, and the new outlook on electronic effects with an appropriate quantum chemical computational method into the new additivity method was conducted to develop more perspicuous and accuracy in a simplified method for the calculation of complicated thermal cracking reaction.

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“…Again, hopping probability to one particular neighboring site is w B /4. 4) If the site is at a junction between a-and b-channel and contains an A-particle, an isomerization reaction replacing the A-particle by a B-particle occurs with probability c. If the reaction does not occur, the A-particle can diffuse along the a-channel in y-or x-direction following the procedure discussed in scenario (2). If the catalytic site is occupied by a B-particle, the particle attempts to diffuse along the b-channel in z-direction, as described in scenario (1).…”

Section: Monte Carlo Algorithmmentioning

confidence: 99%

“…In chemical and petrochemical industries, zeolites are often used as catalysts for processes like isomerization or cracking of hydrocarbon molecules [1,2]. The zeolite pores inside which catalysis takes place are of molecular dimension and quite often the guest molecules are not able to pass each other.…”

Section: Introductionmentioning

confidence: 99%

Strong Reactivity Enhancement through Molecular Traffic Control in Zeolites

Chatterjee

Harish²,

Schütz

2013

Chemie Ingenieur Technik

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In the past, the investigation of catalytic reactivity enhancement through molecular traffic control (MTC) by means of dynamical Monte Carlo simulations of catalysis was initiated in simple, idealized zeolite channel networks. These results are reviewed here and, emphasizing more recent work, the conditions of reactivity enhancement through MTC are examined for a realistic channel topology based on the pore structure of the zeolite TNU-9. For a wide range of reaction rates a very strong MTC effect can be found that increases with grain size. This effect is argued to be a generic feature of a certain class of zeolite pore topologies.

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Catalytic Cycles and Selectivity of Hydrocarbon Cracking on Y-Zeolite-Based Catalysts

Cited by 22 publications

References 28 publications

Progress in kinetic predictions for complex reaction of hydrocarbons: from mechanism studies to industrial applications

Progress in kinetic predictions for complex reaction of hydrocarbons: from mechanism studies to industrial applications

Advances in modeling hydrocarbon cracking kinetic predictions by quantum chemical theory: A review

Strong Reactivity Enhancement through Molecular Traffic Control in Zeolites

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