DFT study of ethanol dehydration catalysed by hematite

Lopes, Juliana Fedoce; Silva, Juliana C. M.; Cruz, Maurício T. M.; Carneiro, José Walkimar de M.; Almeida, Wagner B. De

doi:10.1039/c6ra08509a

Cited by 11 publications

(3 citation statements)

References 30 publications

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“…We report here (Table 19) a comparison of the kinetic selectivity towards ethylene and DEE of some of the reviewed works. In conclusion, we further mention a late DFT calculation [81] where the basic elimination mechanism (α-H abstraction from the C α by the same alcoholic hydroxyl group) is set to work simultaneously in vacuum and on hematite surfaces modeled and oriented in different ways. Though not so extended in scope as the other reviewed works, this paper let one appreciate the fair compromise between accuracy, feasibility, and flexibility that a priori calculations have reached today-not to mention the potential interest of establishing ethylene production on cheap iron-based materials.…”

Section: Elementarymentioning

confidence: 99%

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: Elementarymentioning

confidence: 99%

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

et al. 2017

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“…This includes the adsorption and reaction mechanisms for ethanol dehydration and etherification on γ-Al2O3(100) and γ-Al2O3(111). [8,9] DFT studies have also explored the dehydration of ethanol on various surfaces such as α-Fe2O3 [10] and HZSM-5. [11] As microscale approaches progress further to establish and understand the chemical interaction at the electronic and molecular scale, significant efforts are required to understand the meso-and macro-scale functionality of the catalysts in their operating environments.…”

Section: Introductionmentioning

confidence: 99%

Combining catalysis and computational fluid dynamics towards improved process design for ethanol dehydration

Potter

Armstrong

Raja

2018

Catal. Sci. Technol.

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“…We report here (Table 19) a comparison of the kinetic selectivity towards ethylene and DEE of some of the reviewed works. In conclusion, we further mention a late DFT calculation [73] where the basic elimination mechanism (α -H abstraction from the Cα by the same alcoholic hydroxyl group) is set to work simultaneously in vacuum and on hematite surfaces modeled and oriented in different ways. Though not so extended in scope as the other reviewed works, this paper let one appreciate the fair compromise between accuracy, feasibility and flexibility that a-priori calculations have reached today -not to mention the potential interest of establishing ethylene production on cheap iron-based materials.…”

Section: ) + ⇌mentioning

confidence: 99%

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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DFT study of ethanol dehydration catalysed by hematite

Abstract: Ethanol dehydration process: energy barrier and rate constant, k(T), at room temperature. Gas phase and hematite model catalytic (FenO3/2n) results.

Cited by 11 publications

References 30 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

Combining catalysis and computational fluid dynamics towards improved process design for ethanol dehydration

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

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