Available student projects in MCC
On this page, you can find information on BSc, MSc and literature review projects.
Below are some examples of open BSc projects. If you are interested in doing a project, you can reach out to your would-be supervisor directly. You can also write to PhD candidates and postdocs who don’t advertise any open projects. You can find an overview of the PhD candidates and postdocs via our Team site. If you cannot find a suitable project, please ask our coordinator Peter Ngene.
Hydride-ion conductivity in K2NiF4-type (oxy)hydrides (Supervisor: Henrik Rodenburg)
In the past ten years, there has been a growing interest in materials that can transport hydride ions electrically. Such hydride-ion conductors have the potential to enable the solvent‑free electrochemical production of ammonia and methanol, although at the moment, these materials have only been tried in thermochemical experiments.[1-5] Nevertheless, hydride-ion conductors are attractive materials for electrocatalytic applications, since they could open up entirely new pathways for hydrogenating various molecules.
The development of ever more conductive hydride-ion conductors and mixed hydride-electronic conductors continues to this day, with different families of hydride-ion conductors being explored. One of the largest families of hydride-ion conductors is that of the K2NiF4-type hydride-ion conductors,[6-10] so named for their perovskite-related K2NiF4 structure. Many of the K2NiF4-type hydride-ion conductors are oxyhydrides, materials with a mixture of oxide and hydride ions in their anion sublattice, rather than just hydride ions. Oxygen‑free K2NiF4-type hydride-ion conductors also exist, but these are only beginning to be explored.
This project focuses on these oxygen-free K2NiF4-type hydride-ion conductors, with the aim of synthesising known K2NiF4-type hydrides and characterising them electrochemically. Different hydrides can be explored and the effect of doping the materials with oxygen is also of interest. If you are up for the challenge, you can send an email to Henrik Rodenburg.
- W. Gao et al. ACS Catal. 2017, 7, 3654‑3661.
- K. Ooya, et al. Adv. Energy Mater. 2021, 11, 2003723.
- Y. Kobayashi et al. Nat. Mater. 2012, 11, 507-511.
- Y. Tang et al. Adv. Energy Mater. 2018, 8, 1801772.
- Y. Tang et al. Adv. Energy Mater. 2018, 8, 1800800.
- G. Kobayashi et al. Science 2016, 351, 1314-1317.
- A. Watanabe et al. Electrochemistry 2017, 85, 88-92.
- Y. Iwasaki et al. J. Mater. Chem. A 2018, 6, 23457-23463.
- F. Takeiri et al. Inorg. Chem. 2019, 58, 4431-4436.
- F. Takeiri et al. Nat. Mater. 2022, 21, 325-330.
Below are some examples of open MSc projects. If you are interested in doing a project, you can reach out to your would-be supervisor directly. You can also write to PhD candidates and postdocs who don’t advertise any open projects. You can find an overview of the PhD candidates and postdocs via our Team site. If you cannot find a suitable project, please ask our coordinator Peter Ngene.
Metal hydride nanocomposite materials as TM-free catalysts for ammonia synthesis (Supervisor: Juliette Verschoor)
Ammonia is a well-known and vital part in the production of artificial fertilizers, but recently also acknowledged as a promising hydrogen carrier for the growing renewable energy infrastructure.1,2 Unfortunately, the strong triple covalent bond in N2 combined with high kinetic barriers results in high energy input demand.3 Nowadays, ammonia synthesis is still conducted using fused iron catalysts (Haber-Bosch) or alkali promoted ruthenium catalysts (Kellogg), which require very high temperatures and pressures (400-500°C, 10-30MPa), resulting in these processes amounting to 1-2% of the global energy consumption.1
Alternative catalysts for ammonia synthesis have been emerging, including the use of hydrides, amides and electrides as an alternative to the Haber Bosch process.4 The aim of this project is to develop novel metal hydride based catalysts for ammonia synthesis at moderate temperatures and pressures (<400°C, 1MPa). Starting from alkali metal hydrides, specifically KH confined in graphitic carbon5, we are working towards highly active catalysts for ammonia synthesis and understanding the mechanism thereof. To achieve this, various types of (carbon) supports will be combined with different metal hydrides (LiH, NaH, KH) and investigated in detail. Key characterization methods for these catalysts are powder x-ray diffraction and temperature programmed desorption, which are used to study the materials both a priori and during catalysis. Moreover, long-term catalytic tests will be conducted under different conditions to evaluate catalyst activity and determine the optimal operation window.
If you are interested in a project with a focus on catalyst design, characterization and testing, or have questions regarding this topic, feel free to contact me at firstname.lastname@example.org. We can discuss the project goals and possible directions based on interests and skills.
1. Guo, J. & Chen, P. Catalyst: NH3 as an Energy Carrier. Chem 3, 709–712 (2017).
2. Makepeace, J. W. et al. Reversible ammonia-based and liquid organic hydrogen carriers for high-density hydrogen storage: Recent progress. Int. J. Hydrogen Energy 44, 7746–7767 (2019).
3. Gao, W. et al. Production of ammonia via a chemical looping process based on metal imides as nitrogen carriers. Nat. Energy 2018 312 3, 1067–1075 (2018).
4. Humphreys, J., Lan, R. & Tao, S. Development and Recent Progress on Ammonia Synthesis Catalysts for Haber–Bosch Process. Adv. Energy Sustain. Res. 2, 2000043 (2021).
5. Chang, F. et al. Potassium hydride-intercalated graphite as an efficient heterogeneous catalyst for ammonia synthesis. Nat. Catal. 5, 222–230 (2022).
Gold-based catalysts for HMF oxidation (Supervisor: Hidde Nolten)
Conversion of biomass into useful chemicals is relevant to decrease our dependency on fossil fuels. 5-hydroxymethyl furfural (HMF), a chemical derived from sugar, can be used to make 2,5-furandicarboxylic acid (FDCA), which again is used to make bio-based polymers. A simplified reaction mechanism with several intermediates is depicted in the figure. Herein, a selective catalyst is required to obtain a high FDCA yield and not end up with side-products, such as diformylfuran (DFF) and 2,5-hydroxymethylfurancarboxylic acid (HMFCA).
Gold catalysts were found to be very active in HMF oxidation[2,3] and to obtain FDCA via the HMFCA pathway, whereas other oxidation catalysts such as platinum make FDCA via DFF. The subsequent conversion of HMFCA to FFCA and FDCA is often the yield-limiting step for gold catalysts. In this project we try to increase the FDCA yield by alloying gold with a second metal. Specifically, AuAg was recently found to perform very well in HMF oxidation, but also AuPd has shown potential. Theretofore, we have to develop and evaluate catalyst synthesis procedures that yield uniform, monodisperse catalysts. The catalysts will be characterized using techniques as X-Ray Diffraction, UV-VIS spectroscopy, elemental weight loading determination using ICP-OES and finally Transmission Electron Microscopy. The latter is especially important, since TEM not only gives us information on the particle size distribution, but can also give us information about elemental distribution over the catalyst using EDX. Moreover, this technique is also interesting to apply after catalytic experiments to evaluate catalyst degradation mechanisms as particle growth and atomic redistribution[6,7]. Eventually, we will use these catalysts in HMF oxidation, in which first the activity and selectivity are of interest. Additionally, we can assess its long-term stability, recyclability, study the reaction kinetics or vary reaction parameters, such as added base concentration and temperature.
If you are interested in a project with a focus on catalyst design, characterization and testing, feel free to contact me at email@example.com. We can discuss the project and customize it to your likings and skills accordingly.
 Davis, S. E., Houk, L. R., Tamargo, E. C., Datye, A. K. & Davis, R. J. Oxidation of 5-hydroxymethylfurfural over supported Pt, Pd and Au catalysts. Catal. Today 160, 55–60 (2011).
 Donoeva, B., Masoud, N. & De Jongh, P. E. Carbon Support Surface Effects in the Gold-Catalyzed Oxidation of 5-Hydroxymethylfurfural. ACS Catal. 7, 4581–4591 (2017).
 Masoud, N., Donoeva, B. & de Jongh, P. E. Stability of gold nanocatalysts supported on mesoporous silica for the oxidation of 5-hydroxymethyl furfural to furan-2,5-dicarboxylic acid. Appl. Catal. A Gen. 561, 150–157 (2018).
 Schade, O. R. et al. Selective Aerobic Oxidation of 5-(Hydroxymethyl)furfural over Heterogeneous Silver-Gold Nanoparticle Catalysts. Adv. Synth. Catal. 362, 5681–5696 (2020).
 Villa, A., Schiavoni, M., Campisi, S., Veith, G. M. & Prati, L. Pd-modified Au on carbon as an effective and durable catalyst for the direct oxidation of HMF to 2,5-furandicarboxylic acid. ChemSusChem 6, 609–612 (2013).
 Masoud, N., Partsch, T., de Jong, K. P. & de Jongh, P. E. Thermal stability of oxide-supported gold nanoparticles. Gold Bull. 52, 105–114 (2019).
 Masoud, N. et al. Silica-supported Au-Ag Catalysts for the Selective Hydrogenation of Butadiene. ChemCatChem 9, 2418–2425 (2017).
Understanding ionic conductivity in solid-state batteries using DFT and machine learning (Supervisor: Dr. Nongnuch Artrith)
Conventional Li-ion batteries contain electrolytes that are based on flammable organic solvents, which leads to the risk of battery fires. In solid-state batteries, the liquid electrolytes are replaced by safer solid ionic conductors. However, one challenge is discovering solid electrolytes that are sufficiently good ionic conductors to build batteries with high charge and discharge rates.
In this project, you will employ computational methods to predict ionic conduction and to understand what determines the conductivity on the atomic scale. Our group has extensive experience in physics-based simulations using density functional theory (DFT) and machine learning (ML) methods for accelerated simulations [1-3], also using our own ML software package ænet (http://ann.atomistic.net). In previous work, we used a combination of DFT and ML to understand the ionic conductivity in amorphous LiPON . You will learn and apply these computational techniques, and you will gain experience in the field of electrochemical energy storage (batteries).
1. H. Guo, Q. Wang, A. Stuke, A. Urban, and N. Artrith, Front. Energy Res. 9 (2021) 695902.
2. T. Morawietz and N. Artrith, J. Comput. Aided Mol. Des. 2 (2021) 031001.
3. N. Artrith, K.T. Butler, F.-X. Coudert, S. Han, O. Isayev, A. Jain, and A. Walsh, Nat. Chem. 13 (2021) 505-508.
4. V. Lacivita, N. Artrith, and G. Ceder, Chem. Mater. 30 (2018) 7077-7090.
Predicting catalytic reaction mechanisms with DFT and machine learning (Supervisor: Dr. Nongnuch Artrith)
Heterogeneous catalysis is at the core of many processes for energy conversion, such as the electrocatalytic production of synthetic fuels (e.g., hydrogen, methanol, ammonia) using clean electric energy from renewable sources. Both the activity and the selectivity of a catalyst depend sensitively on its composition. On the one hand, this makes it possible to tune catalyst properties, e.g., by modifying the composition of an alloy. On the other hand, the large number of possible compositions makes it challenging to screen materials spaces exhaustively using experimental synthesis and characterization.
In this project, you will use computational methods based on physics (density functional theory, DFT) and machine learning (ML) to predict the catalytic activity and selectivity of alloys. Our group has extensive experience in the computational characterization of catalytic reactions with DFT and ML [1-4]. For example, in previous work, we demonstrated that ML can be used to learn from both computational and experimental data to predict novel catalyst compositions . You will learn, apply, and potentially further develop DFT/ML techniques for catalyst discovery.
1. N. Artrith, W. Sailuam, S. Limpijumnong, and A.M. Kolpak, Phys. Chem. Chem. Phys. 18 (2016) 29561.
2. J.S. Elias, N. Artrith, M. Bugnet, L. Giordano, G.A. Botton, A.M. Kolpak, and Y. Shao-Horn, ACS Catal. 6 (2016) 1675-1679.
3. S. Wannakao, N. Artrith, J. Limtrakul, A.M. Kolpak, J. Phys. Chem. C 121 (2017) 20306.
4. N. Artrith, Matter (Cell Press) 3 (2020) 985-986.
5. N. Artrith, Zhexi Lin, Jingguang G. Chen, ACS Catal. 10 (2020) 9438–9444 (Letter).
Copper-based catalysts for the production of DME from syngas (Supervisor: Yuang Piao)
Dimethyl ether (DME) can be used as an excellent alternative to diesel fuel due to its high cetane number (55–60) and a low emission of CO, NOx in the exhaust gases from a diesel engine as it has no C-C bond structures. The common way in the industrial field is to convert to DME through syngas. To convert syngas to DME, you need two components, one is active metal convert syngas to the methanol and another is acid site to dehydrogenate methanol to the DME. Several parameters about these two components are not been systematically explored such as proximity and acidity. The main goal of this project is exploring the effect of proximity on the selectivity, stability and activity of the catalysts.
In this project, copper is been used as a active metal because copper could adsorb CO but not dissociated it. And we select g-Alumina as the support, not only because we have a mature preparation method but also it is easy to tune.
To achieve the project aim, incipient wetness impregnation, deposition precipitation and self-assemble method will be employed to synthesize different proximity catalysts. After some basic characterization, we will select catalysts that meet the requirements and evaluate it through a fixed bed reactor. You will study the preparation and characterization and analyze of catalysts, some basic electron microscope knowledge and catalyst evaluation methods.
 N. Tsubaki et al., Applied Catalysis B: Environmental, 217, 494–522 (2017)
 A. Corma et al., Advanced Materials, 2002927 (2020)
 Y. Wang et al., Chemical Science, 9, 4708 (2018)
Literature review projects
Below are some examples of open literature review projects in our group. If you are interested in performing a literature thesis in our group, you can contact a PhD candidate or postdoc with a project that seems interesting to you directly and ask if she/he has a project for you. You can find an overview of the PhD candidates and postdocs via our Team site. If you cannot find a suitable project, please ask our coordinator Peter Ngene.
Addressing the effects of mass-transfer-limitations in selective hydrogenation reactions (Supervisor: Oscar Brandt Corstius)
Hydrogenation reactions are at the basis of a plethora of catalytic processes, such as in the production of fine chemicals or medicine, in the petrochemical industry and in environmental processes.1 In selective hydrogenation, these catalytic transformations are required to be specific to a single functional group or reactant, while leaving others untouched.2 One relevant example from the polymerization industry is the selective hydrogenation of polyolefin impurities from mono-olefin gas streams.3 In this process, relatively high concentrations of polyunsaturates (e.g. alkynes and alkadienes) have to be reduced from 2-5% down to the ppm-level. In my project, this purification reaction is investigated for the selective hydrogenation of traces of 1,3-butadiene in a large excess of propylene, as a model system.
Typical industrial catalysts for selective hydrogenation are supported palladium nanoparticles (Pd NPs), because of Pd its high activity at low temperatures. However, pure Pd NPs are often reported to suffer from poor selectivity towards alkene products. In efforts to improve the selectivity of Pd, modifiers are typically added which eventually decrease the intrinsic activity of Pd. For example, in the commercial Lindlar-catalyst (Pb-modified 5 wt.% Pd/CaCO3) it has been estimated that only 0.02 wt.% of the palladium is active during operation.4 This arises the question whether the reported selectivity of Pd NPs is truly intrinsic to the metal, or a function of the reaction conditions, for example influenced by mass-transfer-limitations.
In this Literature review we would like to understand the effect on selectivity by the extreme activity in selective hydrogenation reactions over Pd, as well as comparing with other metals. This will include a literature survey of papers that study selective hydrogenation reactions, as well as individual assessment of the published work in an comprehensive overview.
If you would like to know more, or have questions regarding this topic at the interface of fundamental science and chemical engineering, feel free to contact me to discuss over a coffee.
1. Bond, G. C. Metal-Catalysed Reactions of Hydrocarbons. (Springer US, 2005). doi:10.1007/b136857.
2. Zhang, L., Zhou, M., Wang, A. & Zhang, T. Selective Hydrogenation over Supported Metal Catalysts: From Nanoparticles to Single Atoms. Chem. Rev. 120, 683–733 (2020).
3. Derrien, M. L. Selective Hydrogenation Applied to the Refining of Petrochemical Raw Materials Produced by Steam Cracking. in Studies in Surface Science and Catalysis vol. 27 613–666 (1986).
4. Vilé, G., Albani, D., Almora-Barrios, N., López, N. & Pérez-Ramírez, J. Advances in the Design of Nanostructured Catalysts for Selective Hydrogenation. ChemCatChem 8, 21–33 (2016)