All projects by Prof. Emiel Hensen (TU/e):
Catalysis by defect oxides for methanol synthesis from carbon dioxide
Reinvestigating the Sabatier reaction for large-scale storage of renewable H2
Mechanism of furan conversion in zeolite catalysts
Catalytic fast pyrolysis of biomass in a fluidized bed: from catalyst to process
High-temperature/high-pressure electrochemical COx reduction
Modeling combinatorial complexity in hydrocarbon catalysis
Cognitive Microkinetic Modeling of high-temperature methane dehydroaromatization over zeolites
Catalysis by defect oxides for methanol synthesis from carbon dioxide
1st supervisor and 1st promotor: Prof. Emiel Hensen
2nd supervisor and co-promotor: Assistant Prof. Ivo Filot
Affiliation: Eindhoven University of Technology
Research theme: Storing electricity from renewable sources in chemical bonds
Hydrogenation of CO2 is expected to become a key technology for the storage of excess electricity available in the form of electrolytic H2. Storing electrical energy in the chemical bonds of a liquid energy carrier such as methanol has many advantages with respect to compatibility with the current energy and chemicals infrastructure. Large-scale reduction of CO2 with H2 remains a technological challenge because the current generation of catalysts are not stable enough.
In this computational project, we will investigate by computational modeling the structure and mechanism of small metal oxide particles on a support that contain defects involved in efficient catalysis. Specifically, this project aims to use novel computational algorithms that allow us to predict the structure of nanosized metal oxide layers, to recognize common patterns in these structures and predict how they will perform in CO2 hydrogenation. With these tools, we will be able to guide the design and synthesis of better catalysts for storage of renewable energy.
Key words:
- Renewable energy storage
- CO2 hydrogenation
- Reducible oxide overlayers
- Computational chemistry
- Mechanism
Reinvestigating the Sabatier reaction for large-scale storage of renewable H2
1st supervisor and 1st promotor: Prof. Emiel Hensen
2nd supervisor and co-promotor: Assistant Prof. Nikolay Kosinov
Affiliation: Eindhoven University of Technology
Research theme: Storing electricity from renewable sources in chemical bonds
Long-term storage of excess electric energy from intermittent and unpredictable energy sources such as wind and solar can be best done in the form of chemical energy. The century-old Sabatier reaction converts CO2 with renewable H2 (e.g., from water electrolysis) in CH4 which is compatible with the current energy infrastructure. Current technology however does not offer sufficiently active and cheap (scalable) catalysts for promoting this reaction.
The researchers in this project use combinations of a metal with a metal oxide to catalyze the most difficult reaction steps in the conversion of CO2. For this they will use advanced characterization such as near-ambient pressure XPS and environmental TEM, isotopic kinetic analysis and in situ spectroscopy to understand the nanoscale synergy. The outcome of this project will be a novel catalyst that can efficiently store H2 with waste CO2 to methane, which can be later used for electricity or heat generation.
Key words:
- Renewable energy storage
- CO2 reduction
- Metal/metal oxide synergy
- Kinetics and mechanism
- Operando characterization
Mechanism of furan conversion in zeolite catalysts
Joint Doctorate
1st supervisor and 1st promotor: Prof. Emiel Hensen (TU/e)
2nd supervisor and 2nd promotor: Prof. Bert Weckhuysen (UU)
Co-promotor: Assistant Prof. Nikolay Kosinov (TU/e)
Affiliation: Eindhoven University of Technology and Utrecht University
Research theme: Smart Biomass Conversion
Currently, aromatics – important building blocks for materials used in our modern society – are exclusively derived from non-renewable oil resources. In this project, the researchers focus on a novel route to convert woody biomass into aromatics. The chemistry that will explored targets the conversion of the sugars contained in wood to aromatics by use of zeolite catalysts.
These zeolite catalysts need to be optimized with respect to their acidity, texture and further functionalization. A novel aspect to be addressed in this project is the co-feeding of other small molecules such as olefins and oxygenates available in future biorefineries with the purpose to improve the production of aromatics.
Keywords:
- Biomass
- Catalytic fast pyrolysis
- Zeolite
- Mechanism
- Co-feeding
Catalytic fast pyrolysis of biomass in a fluidized bed: from catalyst to process
1st supervisor and 1st promotor: Prof. Emiel Hensen
2nd supervisor and 2nd promotor: Prof. Hans Kuipers
Affiliation: Eindhoven University of Technology
Research theme: Smart Biomass Conversion
Currently, aromatics – important building blocks for materials used in our modern society – are exclusively derived from non-renewable oil resources. In this project, the researchers evaluate the performance of promising zeolite catalysts in a fluidized catalytic bed in order to obtain kinetic data about the conversion of woody biomass or model feedstocks representing lignocellulosic biomass into aromatics.
Different zeolite catalysts will be evaluated and the co-feeding of olefins and oxygenates will be investigated. Detailed analysis of the liquid and gaseous products will be carried out. The spent catalysts will be investigated in detail by advanced spectroscopic techniques.
Keywords:
- Biomass
- Catalytic fast pyrolysis
- Fluidized bed
- Zeolite
- Kinetic model
High-temperature/high-pressure electrochemical COx reduction
1st supervisor and 1st promotor: Prof. Emiel Hensen
2nd supervisor and co-promotor: Assistant Prof. Jan Philipp Hofmann
Affiliation: Eindhoven University of Technology
Research theme: Storing electricity from renewable sources in chemical bonds
A key ingredient of a sustainable energy system is the ability to store excess renewable energy in the chemical bonds of dense energy carriers for later use. As renewable energy will be available mostly in the form of electricity there is a need to convert electric to chemical energy. In this project, the researchers will explore novel operating windows for the direct electrochemical reduction of CO2 and CO in water to fuels that can be later used to generate heat and electricity.
The central idea of the project is to combine electrochemistry with thermal catalysis in order to achieve conditions that are similar to those of Fischer-Tropsch synthesis. In order to operate at elevated temperature, a high-pressure cell has been developed. The main approach is to identify suitable catalysts and conditions for electrochemical Fischer-Tropsch synthesis. Exploring the surface composition of supported metal particles under these unusual conditions will be carried out in the unique near-ambient pressure X-ray photoelectron spectrometer installed in Eindhoven in the framework of the MCEC program.
When realized, this technology can offer fast, scalable and efficient storage of green electricity via CO2 waste streams (biomass conversion, air capture) or CO waste streams (chemical industry) in fuels and chemicals. It provides a way to integrate electricity as an energy source in the chemical industry starting from simple molecules.
Keywords:
- Electricity
- CO2/CO electroreduction
- Near-ambient pressure XPS
- Catalyst development
- Electrochemical Fischer-Tropsch
A surface-science model for operando NAP-XPS studies of CO2 hydrogenation on dispersed oxides on a zirconia film
1st supervisor and 1st promotor: Prof. Emiel Hensen
2nd supervisor and co-promotor: Assistant Prof. Jan Philipp Hofmann
Affiliation: Eindhoven University of Technology
Research theme: Storing electricity from renewable sources in chemical bonds
Renewable electricity will rapidly become cheap and abundant and is therefore expected to play an essential role to displace fossil resources for covering our primary energy demand. However, due to a mismatch between production and demand, there is a growing need to store renewable energy. Doing so in chemical bonds is not only very efficient but also offers opportunities to convert CO2 waste into building blocks for the chemical industry, thereby contributing to a circular economy. Methanol is a promising storage chemical for renewable H2.
In this project, the researchers will conduct atomic-scale investigations of a novel catalyst system for efficient methanol synthesis from CO2, consisting of thin layers of reducible metal oxides on zirconia. For this purpose, a surface science approach will be followed in which a thin oxide film of zirconia will be synthesized and loaded with indium oxide or other catalytically active phases. With this model, we will be able to investigate in detail the reactions occurring at the catalytic surface, contributing to the development of better catalytic processes for renewable energy storage.
Keywords:
- Renewable energy storage
- CO2 hydrogenation to methanol
- Reducible oxides
- Surface science model
- NAP-XPS
Modeling combinatorial complexity in hydrocarbon catalysis
1st promotor and 2nd supervisor: Prof. Emiel Hensen
1st supervisor and co-promotor: Assistant Prof. Ivo Filot
Affiliation: Eindhoven University of Technology
Research theme: Storing electricity from renewable sources in chemical bonds
To develop next-generation catalytic materials for hydrocarbon processing, it is crucial that we develop a fundamental understanding of the underlying reaction mechanisms involved. Despite significant advances in computational power and modeling algorithms, there remain many challenges in hydrocarbon catalysis which are fundamentally difficult to model. The underlying principle of modeling is reducing the complexity of a system enabling the researcher to focus on the essentials, yet this complexity reduction can be severely hampered if any observable of interest can only be successfully calculated by averaging over many possible configurations with equal likeliness.
Two notable cases are lateral interaction in Fischer-Tropsch synthesis and the entropy sampling in high-temperature hydrocarbon conversion in zeolites. These systems both suffer from the principle of combinatorial complexity; the former due to the large number of adlayer configurations possible and the latter due to the large number of relevant configurational states within the confinement of the zeolite pore. Within this project, we aim to develop a new modeling procedure based on artificial neural networks that effectively targets the combinatorial complexity inherent in these systems.
Key words:
- Computational Catalysis
- Artificial Neural Networks
- Fischer-Tropsch
- Zeolites
- Metadynamics
Cognitive Microkinetic Modeling of high-temperature methane dehydroaromatization over zeolites
1st promotor and 2nd supervisor: Prof. Emiel Hensen
1st supervisor and co-promotor: Assistant Prof. Ivo Filot
Affiliation: Eindhoven University of Technology
Research theme: Smart Biomass Conversion
Methane can be directly converted to high-value added chemical. The direct pathway for methane conversion is potentially more environmentally friendly and economical over the indirect route. However, the underlying mechanism of this pathway remains poorly understood. Smart microkinetic models are used to describe the conversion of methane in zeolites to aromatics and can be implemented in mesoscopic reactor models. With the advent of powerful computer architectures, kinetic modeling of reaction networks with hundreds of components and elementary reaction steps can be done.
Here, we will use state-of-the-art quantum-chemical calculations to compose a database of reaction barriers and crossing frequencies for elementary reaction steps underlying the conversion of methane in zeolites for obtaining aromatics. Quasi-cognitive advanced microkinetic models will be used to handle the large set of elementary reaction steps using on-the-fly sensitivity analysis. A fundamental understanding of the underlying kinetics might inspire future studies to further optimize both the catalyst as well as the process.
Key words:
- Methane dehydroaromatization
- Zeolites
- Microkinetics
- Reaction kinetics
- Elementary reaction steps
The research of prof. dr. Emiel Hensen (Inorganic Materials Chemistry group at Eindhoven University of Technology) is focused on catalysis, materials and sustainable energy. The objective is a complete understanding of the reactive chemistry at catalytic surfaces, often gained through experimental and theoretical studies of model systems. Advanced catalyst characterization, increasingly obtained under in-situ or operando conditions, is employed in close coordination with theory involving electronic structure calculations to compute reaction dynamics and statistical approaches to predict macroscopic performance. The molecular-level understanding guides development of new catalytic materials that are designed at the nanoscale to function on the meso- and macroscale. A wide range of applications is studied relevant to the development of clean and sustainable processes for production of fuels and chemicals. The research is organized in the following four focus areas: (i) Porous Materials; (ii) Biomass Conversion, (iii) Structure Sensitivity in Catalysis and (iv) Solar Fuels Catalysis.
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