Mechanistic Studies on the Transformation of Ethanol into Ethene over Fe‐ZSM‐5 Zeolite

Maihom, Thana; Khongpracha, Pipat; Sirijaraensre, Jakkapan; Limtrakul, Jumras

doi:10.1002/cphc.201200786

Cited by 49 publications

(46 citation statements)

References 62 publications

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“…The reference zero-energy is the lowest of the binding energies of adsorbed ethanol on one of the four O-atoms available at each site: since any of the two mechanisms can then yield different energetic profiles (according to the different O atoms possibly involved), the reported values are the averages, for a given TS, over all these possibilities. A similar study was performed by Maihom et al [73] for an iron-doped zeolite (Fe-ZSM-5), analyzing the steric and energetic features of two mechanisms (Figure 11), a step-wise (where ethanol interacts with one catalyst atom at a time) and a concerted one (where ethanol interact simultaneously with two catalyst atoms). Catalysts 2017, 7, 159 24 of 34 Figure 11.…”

Section: Transition Statesmentioning

confidence: 91%

“…Computational A similar study was performed by Maihom et al [73] for an iron-doped zeolite (Fe-ZSM-5), analyzing the steric and energetic features of two mechanisms (Figure 11), a step-wise (where ethanol interacts with one catalyst atom at a time) and a concerted one (where ethanol interact simultaneously with two catalyst atoms). Figure 10.…”

Section: Transition Statesmentioning

confidence: 99%

“…Catalysts 2017, 7, 159 24 of 34 Figure 11. Schematic summary of the mechanisms proposed in reference, readapted from [73].…”

Section: Transition Statesmentioning

confidence: 99%

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Process Simulation for the Design and Scale Up of Heterogeneous Catalytic Process: Kinetic Modelling Issues

et al. 2017

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Abstract:Process simulation represents an important tool for plant design and optimization, either applied to well established or to newly developed processes. Suitable thermodynamic packages should be selected in order to properly describe the behavior of reactors and unit operations and to precisely define phase equilibria. Moreover, a detailed and representative kinetic scheme should be available to predict correctly the dependence of the process on its main variables. This review points out some models and methods for kinetic analysis specifically applied to the simulation of catalytic processes, as a basis for process design and optimization. Attention is paid also to microkinetic modelling and to the methods based on first principles, to elucidate mechanisms and independently calculate thermodynamic and kinetic parameters. Different case studies support the discussion. At first, we have selected two basic examples from the industrial chemistry practice, e.g., ammonia and methanol synthesis, which may be described through a relatively simple reaction pathway and the relative available kinetic scheme. Then, a more complex reaction network is deeply discussed to define the conversion of bioethanol into syngas/hydrogen or into building blocks, such as ethylene. In this case, lumped kinetic schemes completely fail the description of process behavior. Thus, in this case, more detailed-e.g., microkinetic-schemes should be available to implement into the simulator. However, the correct definition of all the kinetic data when complex microkinetic mechanisms are used, often leads to unreliable, highly correlated parameters. In such cases, greater effort to independently estimate some relevant kinetic/thermodynamic data through Density Functional Theory (DFT)/ab initio methods may be helpful to improve process description.

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Section: Transition Statesmentioning

confidence: 91%

Section: Transition Statesmentioning

confidence: 99%

See 1 more Smart Citation

Process Simulation for the Design and Scale Up of Heterogeneous Catalytic Process: Kinetic Modelling Issues

et al. 2017

View full text Add to dashboard Cite

show abstract

“…The reference zero-energy is the lowest of the binding energies of adsorbed ethanol on one of the 4 O-atoms available at each site: since any of the two mechanisms can then yield different energetic profiles (according to the different O atoms possibly involved), the reported values are the averages, for a given TS, over all these possibilities. A similar study was performed by Maihom et al [65] for an Iron-doped zeolite (Fe-ZSM-5), analysing the steric and energetic features of two mechanisms (Figure 11), a step-wise (where ethanol interacts with one catalyst atom at a time) and a concerted one (where ethanol interact simultaneously with two catalyst atoms).…”

Section: -Ethanol To Ethylene: Direct Dehydrationmentioning

confidence: 90%

Kinetic Modelling at the Basis of Process Simulation for Heterogeneous Catalytic Process Design

Tripodi¹,

Compagnoni²,

Martinazzo³

et al. 2017

Preprint

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Process simulation represents an important tool for plant design and optimisation, either applied to well established or to newly developed processes. Suitable thermodynamic packages should be selected in order to properly describe the behaviour of reactors and unit operations and to precisely define phase equilibria. Moreover, a detailed and representative kinetic scheme should be available to predict correctly the dependence of the process on its main variables. This review points out some models and methods for kinetic analysis specifically applied to the simulation of catalytic processes, as a basis for process design and optimisation. Attention is paid also to microkinetic modelling and to the methods based on first principles, to elucidate mechanisms and calculate thermodynamic and kinetic parameters. Different case histories support the discussion. At first, we have selected two basic examples from the industrial chemistry practice, e.g. ammonia and methanol synthesis, which may be described through a relatively simple reaction pathway. Then, a more complex reaction network is deeply discussed to define the conversion of bioethanol into syngas/hydrogen or into building blocks, such as ethylene.

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“…For example ethene can be hydrated to ethanol with using phosphoric acid as a catalyst. However, more interesting direction in practice is the producing ethene from ethanol over Fe-ZSM-5 or carbon-based catalyst, since ethene is considered as more valuable than ethanol [221,222]. Ethene can be converted also to methyl propanoate via methoxycarbonylation over a palladium catalyst [223].…”

Section: Potential Existing Technologies and New Considerations For Vmentioning

confidence: 99%

Utilization of Volatile Organic Compounds as an Alternative for Destructive Abatement

et al. 2015

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Abstract:The treatment of volatile organic compounds (VOC) emissions is a necessity of today. The catalytic treatment has already proven to be environmentally and economically sound technology for the total oxidation of the VOCs. However, in certain cases, it may also become economical to utilize these emissions in some profitable way. Currently, the most common way to utilize the VOC emissions is their use in energy production. However, interesting possibilities are arising from the usage of VOCs in hydrogen and syngas production. Production of chemicals from VOC emissions is still mainly at the research stage. However, few commercial examples exist. This review will summarize the commercially existing VOC utilization possibilities, present the utilization applications that are in the research stage and introduce some novel ideas related to the catalytic utilization possibilities of the VOC emissions. In general, there exist a vast number of possibilities for VOC OPEN ACCESSCatalysts 2015, 5 1093 utilization via different catalytic processes, which creates also a good research potential for the future.

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Mechanistic Studies on the Transformation of Ethanol into Ethene over Fe‐ZSM‐5 Zeolite

Cited by 49 publications

References 62 publications

Process Simulation for the Design and Scale Up of Heterogeneous Catalytic Process: Kinetic Modelling Issues

Process Simulation for the Design and Scale Up of Heterogeneous Catalytic Process: Kinetic Modelling Issues

Kinetic Modelling at the Basis of Process Simulation for Heterogeneous Catalytic Process Design

Utilization of Volatile Organic Compounds as an Alternative for Destructive Abatement

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