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Catalysts
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Multi-Scale Analysis of Advanced Catalytic Systems
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Multi-Scale Analysis of Advanced Catalytic Systems

A special issue of Catalysts (ISSN 2073-4344).

Deadline for manuscript submissions: closed (30 September 2020) | Viewed by 18658

Special Issue Editors

Dr. Hamid Reza Godini

E-Mail Website
Guest Editor
Eindhoven University of Technology, Department of Chemical Engineering and Chemistry, Membranes and Membrane Reactors Research Group, Helix-west, Eindhoven, Netherlands
Technische Universität Berlin, Chair of Process Dynamic & Operation, Straße des 17. Juni 135, Sekr. KWT-9, D-10623 Berlin, Germany
Interests: Process integration and intensification; Membrane and membrane reactors; Catalyst and reactor engineering; Separation and reactive separation systems
Prof. Dr. Fausto Gallucci

E-Mail Website
Guest Editor
Inorganic Membranes and Membrane Reactors, Sustainable Process Engineering, Department of Chemical Engineering and Chemistry, Eindhoven University of Technology, 5612 AZ Eindhoven, The Netherlands
Interests: Process design and intensification; membranes and membrane reactors; separation
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

For better analyzing the performance of catalytic processes, chemists, material engineers and chemical-process engineers should work together to simultaneously analyzing the prevailing phenomena from meso-scale all the way to the macro-scale.

In this special issue “Multi-scale analysis of advanced catalytic systems”, the applied analysis methodologies and the case study-processes, specially the novel and advanced individual and integrated catalytic systems, will be discussed. Such analysis usually comprised characterizing the catalytic systems, including dual catalysts, and their reaction performance indicators. Dimensional analysis, transport phenomena, separation potential, reaction kinetic etc. are the aspects to be also taken into analysis in such context in terms of their impacts on the technical/ecological/economic performance of the system.

Analysis of different types of reactive systems from standard fixed-bed reactor up to integrated reactive-separation systems for co-feed or distributed feeding systems in a single or multiphase gas/liquid heterogeneous catalytic structures are covered in this special issue. The focus of the conducted researches can be on the catalyst, reactor, reactive-separation, process integration and intensification etc. Therefore, research articles covering these areas in catalytic systems are very welcome for being evaluated and included in this Special Issue of Catalysts.

Dr. Hamid Reza Godini
Prof. Fausto Gallucci
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Catalysts is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2200 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Multi-scale performance analysis
  • Integrated reactive system
  • Single and dual catalyst 
  • Membrane reactor
  • Reactive separation system
  • Heterogeneous catalyst characteristics 
  • Reactor engineering 
  • Process analysis

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Published Papers (4 papers)

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Research

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17 pages, 1199 KiB  
Article
Multi-Scale Studies of 3D Printed Mn–Na–W/SiO2 Catalyst for Oxidative Coupling of Methane
by Tim Karsten, Vesna Middelkoop, Dorota Matras, Antonis Vamvakeros, Stephen Poulston, Nicolas Grosjean, Benjamin Rollins, Fausto Gallucci, Hamid R. Godini, Simon D. M. Jacques, Andrew M. Beale and Jens-Uwe Repke
Catalysts 2021, 11(3), 290; https://doi.org/10.3390/catal11030290 - 24 Feb 2021
Cited by 9 | Viewed by 3229
Abstract
This work presents multi-scale approaches to investigate 3D printed structured Mn–Na–W/SiO2 catalysts used for the oxidative coupling of methane (OCM) reaction. The performance of the 3D printed catalysts has been compared to their conventional analogues, packed beds of pellets and powder. The [...] Read more.
This work presents multi-scale approaches to investigate 3D printed structured Mn–Na–W/SiO2 catalysts used for the oxidative coupling of methane (OCM) reaction. The performance of the 3D printed catalysts has been compared to their conventional analogues, packed beds of pellets and powder. The physicochemical properties of the 3D printed catalysts were investigated using scanning electron microscopy, nitrogen adsorption and X-ray diffraction (XRD). Performance and durability tests of the 3D printed catalysts were conducted in the laboratory and in a miniplant under real reaction conditions. In addition, synchrotron-based X-ray diffraction computed tomography technique (XRD-CT) was employed to obtain cross sectional maps at three different positions selected within the 3D printed catalyst body during the OCM reaction. The maps revealed the evolution of catalyst active phases and silica support on spatial and temporal scales within the interiors of the 3D printed catalyst under operating conditions. These results were accompanied with SEM-EDS analysis that indicated a homogeneous distribution of the active catalyst particles across the silica support. Full article
(This article belongs to the Special Issue Multi-Scale Analysis of Advanced Catalytic Systems)
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22 pages, 8726 KiB  
Article
Multi-Scale Analysis of Integrated C1 (CH4 and CO2) Utilization Catalytic Processes: Impacts of Catalysts Characteristics up to Industrial-Scale Process Flowsheeting, Part I: Experimental Analysis of Catalytic Low-Pressure CO2 to Methanol Conversion
by Hamid Reza Godini, Mohammadali Khadivi, Mohammadreza Azadi, Oliver Görke, Seyed Mahdi Jazayeri, Lukas Thum, Reinhard Schomäcker, Günter Wozny and Jens-Uwe Repke
Catalysts 2020, 10(5), 505; https://doi.org/10.3390/catal10050505 - 4 May 2020
Cited by 9 | Viewed by 3878
Abstract
A multi-aspect analysis of low-pressure catalytic hydrogenation of CO2 for methanol production is reported in the first part (part I) of this paper. This includes an extensive review of distinguished low-pressure catalytic CO2-hydrogenation systems. Specifically, the results of the conducted [...] Read more.
A multi-aspect analysis of low-pressure catalytic hydrogenation of CO2 for methanol production is reported in the first part (part I) of this paper. This includes an extensive review of distinguished low-pressure catalytic CO2-hydrogenation systems. Specifically, the results of the conducted systematic experimental investigation on the impacts of synthesis and micro-scale characteristics of the selected Cu/ZnO/Al2O3 model-catalysts on their activity and stability are discussed. The performance of the investigated Cu/ZnO/Al2O3 catalysts, synthesized via different methods, were tested under a targeted range of operating conditions in this research. Specifically, the performances of these tested Cu/ZnO/Al2O3 catalysts with regard to the impacts of the main operating parameters, namely H2/CO2 ratio (at stoichiometric -3-, average -6- and high -9- ratios), temperature (in the range of 160–260 °C) and the lower and upper values of physically achievable gas hourly space velocity (GHSV) (corresponding to 200 h−1 and 684 h−1, respectively), were analyzed. It was found that the catalyst prepared by the hydrolysis co-precipitation method, with a homogenously distributed copper content over its entire surface, provides a promising methanol yield of 21% at a reaction temperature of 200 °C, lowest tested GHSV, highest tested H2/CO2 ratio (9) and operating pressure (10 bar). This is in line with other promising results so far reported for this catalytic system even in pilot-plant scale, highlighting its potential for large-scale methanol production. To analyze the findings in more details, the thermal-reaction performance of the system, specifically with regard to the impact of GHSV on the CO2-conversion and methanol selectivity, and yield were experimentally investigated. Moreover, the stability of the selected catalysts, as another crucial factor for potential industrial operation of this system, was tested under continual long-term operation for 150 h, the reaction-reductive shifting-atmospheres and also even after introducing oxygen to the catalyst surface followed by hydrogen reduction-reaction tests. Only the latter state was found to affect the stable performance of the screened catalysts in this research. In addition, the reported experimental reactor performances have been analyzed in the light of equilibrium-based calculated achievable performance of this reaction system. In the performed multi-scale analysis in this research, the requirements for establishing a selective-stable catalytic performance based on the catalyst- and reactor-scale analyses have been identified. This will be combined with the techno–economic performance analysis of the industrial-scale novel integrated process, utilizing the selected catalyst in this research, in the form of an add-on catalytic system under 10 bar pressure and H2/CO2 ratio (3), for efficiently reducing the overall CO2-emission from oxidative coupling of methane reactors, as reported in the second part (part II) of this paper. Full article
(This article belongs to the Special Issue Multi-Scale Analysis of Advanced Catalytic Systems)
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17 pages, 782 KiB  
Article
Multi-Scale Analysis of Integrated C1 (CH4 and CO2) Utilization Catalytic Processes: Impacts of Catalysts Characteristics up to Industrial-Scale Process Flowsheeting, Part II: Techno-Economic Analysis of Integrated C1 Utilization Process Scenarios
by Hamid Reza Godini, Mohammadreza Azadi, Mohammadali Khadivi, Reinhard Schomäcker, Fausto Gallucci, Günter Wozny and Jens-Uwe Repke
Catalysts 2020, 10(5), 488; https://doi.org/10.3390/catal10050488 - 30 Apr 2020
Cited by 7 | Viewed by 2923
Abstract
In the second part of this paper (Part II), the potentials and characteristics of an industrial-scale Oxidative Coupling of Methane (OCM) process integrated with CO2-hydrogenation, ethane dehydrogenation, and methane reforming processes are highlighted. This novel process concept comprises a direct conversion [...] Read more.
In the second part of this paper (Part II), the potentials and characteristics of an industrial-scale Oxidative Coupling of Methane (OCM) process integrated with CO2-hydrogenation, ethane dehydrogenation, and methane reforming processes are highlighted. This novel process concept comprises a direct conversion of methane to ethane and ethylene and further conversion of the resulted carbon dioxide and remaining unreacted methane, respectively, to methanol and syngas. In this context, the selected experimental results of the catalytic CO2-hydrogenation to methanol reported in the first part of this paper (Part I), were utilized to represent its industrial-scale performance. The experimental results of the mini plant-scale operation of an OCM reactor and CO2 removal units along with the experimental and industrial data available for representing the operation and performance of all process-units in the integrated process structures were utilized to perform a comparative techno-economic environmental analysis using Aspen-Plus simulation and an Aspen Economic Process Analyzer. The experimental procedure and the results of testing the sequence of OCM and CO2-hydrogenation reactors are particularly discussed in this context. It was observed that in the sequential operation of these reactors, ethylene will be also hydrogenated to ethane over the investigated catalysts. Therefore, the parallel-operation of these reactors was found to be a promising alternative in such an integrated process. The main assumptions and the conceptual conclusions made in this analysis are reviewed and discussed in this paper in the light of the practical limitations encountered in the experimentations. In the context of a multi-scale analysis, the contributions of the design and operating parameters in the scale of catalyst and reactor as well as in the process-scale represented by analyzing the type and operating conditions of the downstream-units and the process-flowsheets on the economic and environmental performance of the integrated process structures were studied. Moreover, the economic impacts of extra ethylene and methanol produced respectively via the integrated ethane dehydrogenation and CO2-hydrogenation sections were analyzed in detail. The required capital investment was found to be even smaller than the yearly operating cost of the plant. The environmental impacts and sustainability of the integrated OCM process were found to be enhanced by securing a minimum direct CO2-emission and energy-efficient conversion of CO2 and the unreacted CH4, respectively, to methanol and syngas. Besides producing such value-added by-products, efficient operation of downstream process-units was secured by minimizing the energy usage and ethylene losses. Under the considered conditions in this analysis, the specifications of the finally selected integrated OCM process structure, providing the fastest return of investments (less than 8 years), are highlighted. Full article
(This article belongs to the Special Issue Multi-Scale Analysis of Advanced Catalytic Systems)
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Review

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24 pages, 3106 KiB  
Review
Ab Initio Multiscale Process Modeling of Ethane, Propane and Butane Dehydrogenation Reactions: A Review
by Luka Skubic, Julija Sovdat, Nika Teran, Matej Huš, Drejc Kopač and Blaž Likozar
Catalysts 2020, 10(12), 1405; https://doi.org/10.3390/catal10121405 - 1 Dec 2020
Cited by 25 | Viewed by 7407
Abstract
Olefins are among the most important structural building blocks for a plethora of chemical reaction products, including petrochemicals, biomaterials and pharmaceuticals. An ever-increasing economic demand has urged scientists, engineers and industry to develop novel technical methods for the dehydrogenation of parent alkane molecules. [...] Read more.
Olefins are among the most important structural building blocks for a plethora of chemical reaction products, including petrochemicals, biomaterials and pharmaceuticals. An ever-increasing economic demand has urged scientists, engineers and industry to develop novel technical methods for the dehydrogenation of parent alkane molecules. In particular, the catalysis over precious metal or metal oxide catalysts has been put forward as an alternative way route to thermal-, steam- and fluid catalytic cracking (FCC). Multiscale system modeling as a tool to theoretically understand processes has in the past decade period evolved from a rudimentary measurement-complementing approach to a useful engineering environment. Not only can it predict various experimentally obtained parameters, such as conversion, activity, and selectivity, but it can help us to simulate trends, when changing applicative operating conditions, such as surface gas temperature or pressure, or even support us in the search for the type of materials, their geometrical properties and phases for a better functional performance. An overview of the current set state of the art for saturated organic short chain hydrocarbons (ethane, propane and butane) is presented. Studies that combine at least two different dimensional scales, ranging from atomistic-, bridging across mechanistic mesoscale kinetics, towards reactor- or macroscale, are focused on. Insights considering reactivity are compared. Full article
(This article belongs to the Special Issue Multi-Scale Analysis of Advanced Catalytic Systems)
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