Student projects within Structural Chemistry

For our current master thesis projects, please see below. 

Master thesis projects 2021/2022

Following is a list of thesis projects available for Master students with relevant education background. If you are interested, please contact the respective supervisors via e-mail.

  • Upcycling of LiCoO2 cathodes into NMC111 using organic acid systems
  • Molecular dynamics simulations of electrochemical interface
  • Investigation of structure-electrochemistry correlation in disordered carbon materials
  • Design of Multivalent Dual-ion Batteries
  • A single-Crystalline Ni-rich Cathode for High Energy-Density Lithium Ion Batteries
  • Investigating the (in)stability of solid polymer electrolytes vs. high-voltage cathodes
  • Sustainable lithium-ion batteries with fluorine-free electrolytes
  • Investigating the electrochemical stability of solid polymer electrolytes
  • Polymer-based solid-state sodium-ion batteries
  1. Upcycling of LiCoO2 cathodes into NMC111 using organic acid systems 

    Lithium-ion batteries (LIBs) have been providing more than half of the energy output from all batteries since 2017, and the use of LIBs is expected to increase by 75% by 2025. At the same time, the most frequently used functional metal elements, i.e. lithium, nickel, and cobalt, are limited in supply and global geological exploration predicts that a shortage of the elements may occur within upcoming years. This calls for intense efforts to develop strategies to reuse, recover, and recycle materials used in LIBs.  This project aims to recycle LiCoO2 (which has been the first commercialized cathode materials for LIBs) to NMC111 (which is one most interesting cathode materials used today for high energy density applications).  
    In this project: 

    • You will leach LiCoO2 into solution using tartaric and citric acid solutions. 
    • You will optimize the coprecipitation of the tartrates/citrates using aqueous and 
    organic solutions and transform them into cathode grade oxides.  
    • You will evaluate the solutions for upcycling into Lithium Nickel Manganese Cobalt Oxide (LiNi0.33Mn0.33Co0.33O2) and evaluate the resulting oxides. 

    Contact Person: Jorge D. Gamarra: jorge.gamarra@kemi.uu.se 
     Reza Younesi: reza.younesi@kemi.uu.se 

  2. Molecular dynamics simulations of electrochemical interface
    Abstract: Do you like mathematics and computer in addition to chemistry? Do you want to use the computational microscope to probe the electrochemical energy storage system such as batteries and super-capacitors? We offer degree projects on using molecular dynamics simulation to investigate structural, energetic, transport, mechanical properties of electrolyte materials and electrified solid-liquid interfaces.
  3. Investigation of structure-electrochemistry correlation in disordered carbon materials

    Summary 
    Non-graphitizable carbon materials, usually referred to as hard carbons (HCs), are structurally suited for storing more alkali ions than graphite and are hence promising for use in future lithium-, potassium-, and sodium-ion batteries. They are characterized by small (<50 Å) fragments of randomly-oriented crystallites with interlayer spacings larger than 3.4 Å. The exact structure and characteristics of these materials depend on the type of precursors they are derived from and the synthesis conditions employed. In general, the electrochemical performance of HCs is influenced by the particle morphology, surface area, pore microstructures, degree of graphitization, and heteroatom defects. These characteristics affect the capacity and mechanism of alkali ion storage and are dependent on the materials 
    used as carbon precursors.  

    Statement of problem: 
    The challenge to successful application of HCs lies in their disordered or amorphous structure, and the absence of synthesis strategies which can lead to materials with the desired surface and bulk structures. Despite the fact that HCs have been extensively studied in terms of their structure, and electrochemical performance, a lot remains unknown as to how the structure can be correlated to electrochemical performance.  
    Objectives: 
    In this project, the student will work under supervision to understand the structure and electrochemistry of different types of bio-derived hard carbons (synthesized at Ångström Advanced Battery Centre or procured from collaborators at RISE Innventia AB), and propose strategies to develop hard carbons with predictable structural attributes and electrochemical performance. An assortment of techniques (electrochemical methods, Raman spectroscopy and electron microscopy) available at Ångström Laboratory will be employed in the course of the project. 

    Relevant references 
    (1) Asfaw HD, Tai CW, Valvo M, Younesi R. Facile synthesis of hard carbon microspheres from polyphenols for sodium-ion batteries: insight into local structure and interfacial kinetics. Materials Today Energy. 2020;18:100505. 

    Supervisor: Habtom Desta Asfaw: habtom.desta.asfaw@kemi.uu.se

  4. Design of Multivalent Dual-ion Batteries

    Summary: 
    An emerging battery concept that can have considerable potential for stationary applications is the so-called dual-ion battery (DIB), in which, unlike the “rocking-chair” principle of a LIB, both cations and anions from the electrolyte participate in the energy storage process. The electrolyte in such devices not only conducts ions between the electrodes but also constitutes a vital part of the active materials. For this particular reason, mostly concentrated electrolytes are used. This working principle eliminates the requirement for the positive electrode to supply the cations during cell operation. Basically, any type of salt with ions capable of intercalating in graphite can be used in the electrolyte. Thus, DIBs have a considerable potential to be cheaper to produce and safer to operate as compared to current stationary 
    energy storage batteries. Current state-of-the-art graphite DIBs have been demonstrated to deliver specific capacities reaching ~ 80 to 140 mAh g-1 and high cell voltages (> 4.5 V vs Li+/Li). They can reportedly reach energy densities as high as 250 Wh L-1 (or 400 Wh kg-1) with optimized cell designs. When combined with electrolytes containing abundant resources such as calcium salts, DIBs constitute a cheaper alternative for large-scale grid energy storage. Since the redox potential of calcium is -2.84 V vs. SHE (-3.04 V for lithium), calcium-based dual-ion batteries (CaDIBs) are additionally anticipated to offer energy densities comparable to lithium-based DIBs.    

    Objective: 
    The primary aim of this project is to develop electrolytes and active materials which can be used in CaDIBs. The student will apply various techniques (electrochemical and structural) to understand structural and morphological alterations caused by anion insertion in graphite, and explore interface modification approaches to mitigate them. 

    Relevant references 
    1. Kotronia A, Edström K, Brandell D, Asfaw HD., Ternary Ionogel Electrolytes Enable Quasi-Solid-State Potassium Dual-Ion Intercalation Batteries, Advanced Energy and Sustainability Research. 2021;n/a(n/a):2100122 
     

    2. Kotronia A, Asfaw HD, Tai C-W, Hahlin M, Brandell D, Edström K., Nature of the 
    Cathode–Electrolyte Interface in Highly Concentrated Electrolytes Used in Graphite Dual-Ion Batteries, ACS Applied Materials & Interfaces. 2021;13(3):3867-80.
     
     
    3. Wang M, Jiang C, Zhang S, Song X, Tang Y, Cheng H-M, Reversible calcium alloying enables a practical room-temperature rechargeable calcium-ion battery with a high discharge voltage, Nature Chemistry. 2018;10(6):667-72. 
     
    4. Placke T, Heckmann A, Schmuch R, Meister P, Beltrop K, Winter M, Perspective on Performance, Cost, and Technical Challenges for Practical Dual-Ion Batteries, Joule. 2018;2(12):2528-50. 
      

    Supervisor: Habtom Desta Asfaw: habtom.desta.asfaw@kemi.uu.se 

  5. A single-Crystalline Ni-rich Cathode for High Energy-Density Lithium Ion Batteries
    Background and Objectives  
    In the battery industry, Ni-rich cathodes are quite attractive owing to its high reversible capacity and the relatively low cost and environmental impact due to less cobalt. However, Ni-rich cathodes with increased Ni content have been facing the issues of difficult synthesis and poor cycle life due to structure and surface instabilities since they are still at early development stage. The Co-less Ni-rich 
    LiNi0.9Mn0.05Ni0.05O2 (NMC9055) has been considered as the most promising cathode material to enhance capacity and cost-effectiveness recently, owing to its high discharge capacity (> 200 mAh g−1) and high energy density.  
    This study is to combine the synthesis of the single crystalline high-Ni cathode materials with the physical and electrochemical characterization techniques for the cell operation and postmortem analysis. The goal is to synthesize high energy-density cathode material single-crystalline LiNi0.9Mn0.05Ni0.05O2 (SC-NMC9055), as well as to understand the influence of synthesis conditions on 
    the structure and electrochemical properties.  
    Implementation Plan:  
    1. Synthesis optimization of SC-NMC9055 materials  
    To control the synthesis conditions of the SC-NMC9055 materials through optimizing the key synthesis parameters, such as the heat-treatment temperature. To improve the surface stability and electrical conductivity of the SC-NMC9055 materials by the surface modification process. For example, creating a thin inorganic coating, to suppress the surface phase transition and alleviate the 
    electrolyte decomposition at high cut-off voltage.  
    2. Physical and electrochemical characterizations of the synthesized SC-NMC9055 materials  
    To know the physical properties of the pristine and modified Ni-rich materials, conventional characterizations will be applied, e.g. XRD, SEM, in house XPS, Raman spectroscopy, etc.  For the investigation of electrochemical properties, the synthesized SC-NMC9055 materials will be made into cathode and assembled into the cells in the lab. The galvanostatic charge/discharge measurements, cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), etc. will be 
    performed to evaluate the electrochemical performance of the SC-NMC9055 materials.  
    3. Tear-down analysis  
    The tear-down analysis will be conducted to aid the understanding of the ageing phenomena of SC- NMC9055 cathode after cycling. The cycled cells will be opened and the aged cathodes will be further studied by different analytical methods. For example, structural degradation of SC-NMC9055 cathodes be measured by ex situ XRD and the formed cathode electrolyte interphase (CEI) on the surface of SC- NMC9055 electrode will be probed by XPS. Morphological changes on the electrode surface after cycling will be identified by SEM.  
    References:  
    1. J. Kim, H. Lee, H. Cha, M. Yoon, M. Park.J. Cho. Adv. Energy Mater. 2018, 8 (6), 1702028 2. J. Langdon.A. Manthiram.
    Energy Storage Mater. 2021, 37, 143-160.  
    Contact person: Haidong Liu, haidong.liu@kemi.uu.se
  6. Investigating the (in)stability of solid polymer electrolytes vs. high-voltage cathodes

    In solid polymer electrolytes, the lithium-based salt lithium bis(trifluoromethanesulfonyl)imide, LiTFSI, is mainly used and studied due to its lower cost, reduced toxicity, and availability in high purity compared to other salts. However, the effect of alternative salts is mostly unexplored, particularly salts that are readily used in liquid electrolytes, as well as newly highlighted fluorine-free salts. In this work, the student will investigate the effect of alternative lithium-based salts in solid polymer electrolytes, such as poly(ethylene oxide) and/or poly(ε-caprolactone-co-trimethylene carbonate), in regards to the salts’ effect on the ionic conductivity, thermal properties, and electrochemical stability. Additionally, the aim of this project is to evaluate the electrochemical stability of the salt anion 
    in solid state battery cells containing a high-voltage cathode of NMC, by performing galvanostatic charge/discharge experiments. 

    Contact persons: Jonas Mindemark, jonas.mindemark@kemi.uu.se and Isabell Johansson, isabell.johansson@kemi.uu.se  

  7. Sustainable lithium-ion batteries with fluorine-free electrolytes

    Supervisor: Guiomar Hernández, guiomar.hernandez@kemi.uu.se

    The rapid increase in Li-ion battery (LIB) production urges the need for more 
    sustainable components and processes, including their production and recycling. One common component hindering this goal is the fluorinated electrolyte. If not handled with care, the conventional fluorinated electrolyte used in LIBs is prone to release HF which is a hazardous component for the environment, toxic for humans and corrosive damaging the reactors during recycling. Therefore, the goal of this master thesis is to develop new and competitive fluorine-free electrolytes able to replace the state-of-the-art electrolytes. This will lead to LIBs with improved sustainability, safety and recyclability. The project will include the synthesis of new fluorine-free salts and additives and the electrochemical characterization of the developed electrolytes in battery cells.

  8. Investigating the electrochemical stability of solid polymer electrolytes

    Supervisor: Guiomar Hernández, guiomar.hernandez@kemi.uu.se

    Two of the major restraints in lithium-ion batteries (LIBs) are the limited energy density and safety. These shortcomings can be overcome with solid polymer electrolytes because they allow the use of lithium metal and they replace the conventional flammable liquid electrolytes present in LIBs, respectively. However, the electrochemical stability of these electrolytes and their compatibility with lithium metal and high voltage cathodes is still not fully understood. This master thesis aims to investigate the electrochemical stability of different polymer electrolytes and their compatibility with the other cell components. It will involve the preparation of polymer electrolyte films, electrode coatings and their electrochemical characterization. 

  9. Polymer-based solid-state sodium-ion batteries

    Sodium-based battery chemistries have the possibility to become a more sustainable alternative to lithium-based batteries. This project will work towards realizing solid-state sodium-ion batteries based on electrode materials supplied by the Uppsala University spinoff Altris. We have previously seen good performance in a new polymer electrolyte materials platform based on polycarbonates and polyesters. Using these results as a starting point, specific limitations in the battery performance (cycling stability, rate performance) will be identified using advanced electrochemical characterization strategies and strategies will be developed to mitigate these. With an optimized electrolyte system, solid-state cells will be prepared to challenge the limits of performance for this battery system. The project will be performed in close collaboration with Altris. 

    Contact persons: Jonas Mindemark, jonas.mindemark@kemi.uu.se                             Ronnie Mogensen, ronnie.mogensen@kemi.uu.se

  10. All available diploma projects at Volvo are adverstised at diploma projects

    These are directly linked to batteries: Thesis Work - Usage of power solid-state components in the Battery Disconnection Unit 
    (BDU) (volvocars.com
    Thesis Work - AI teaching us about batteries (volvocars.com
    Thesis Work - HV Battery Thermal Interface 3D CFD Modelling (volvocars.com
    Thesis Work - Adaptive Fast Charging Strategy (volvocars.com
    Click on this link for more info.

Last modified: 2021-11-01