Ali Badakhshan - Optimizing Battery Materials for Performance and Sustainability: A Data-Driven Approach
Supervisor: Dr. Mehdi Keshavarz-Hedayati and Professor Andrew Gallant
The aim of my project is to develop a simulation and machine learning-based framework to link materials to performance and sustainability outcomes for batteries. This framework will focus on predicting key outputs such as voltage, capacity, and carbon footprint. By integrating advanced computational simulations with data-driven machine learning models, the approach seeks to identify potential battery materials that are most likely to achieve these desirable results efficiently and sustainably.
This project will investigate the scalability, adaptability, and accuracy of the framework, ensuring it can accommodate diverse material datasets and evolving battery performance criteria. The developed package will account for multiple aspects simultaneously, offering a holistic solution that balances high battery performance with environmental sustainability.
The goal application for this framework is to assist in the selection and optimization of battery materials, paving the way for innovative and sustainable energy storage solutions. The results will be benchmarked against existing methodologies for predictive accuracy, computational efficiency, and practicality.
This project is conducted in collaboration with our industrial partner, Weloop, providing valuable real-world insights and aligning the framework’s capabilities with industry requirements.
Ariadna Vidal - Cell engineering to enhance biohydrogen production from agricultural waste
Supervisors: Dr. Thomas Howard (Newcastle University), Dr. Sharon Velasquez (Newcastle University), Dr. Leonardo Rios (UCL) and Dr. Jose Muñoz (Northumbria University)
Hydrogen is considered one of the most promising substitutes for fossil fuels, being a source of green energy that could potentially lead to decarbonization. Its combustion only delivers water and heat energy as reaction products, making it a pollution free alternative. Dark fermentation (DF) is a biological hydrogen production method in which under anaerobic conditions and absence of light, microorganisms break down complex organic matter into simpler compounds producing biohydrogen and volatile fatty acids (VFAs). Given the high cost of using pure carbohydrates as a substrate on a commercial scale, there has been a lot of interest in biohydrogen production using renewable and less expensive feedstocks. Over 220 billion tonnes of agricultural waste are generated yearly, making it an accessible renewable resource to use as feedstock for dark fermentation. Therefore, using agricultural waste for biohydrogen production is a circular economy approach in which organic waste is treated to produce renewable energy, making the dark fermentation of these substrates both environmentally and economically compelling.
Theoretically, a maximum of 12 mol of H2 can be obtained from the complete oxidation of one mole of glucose. However, only 4 mol of H2 can be obtained per mole of glucose through dark fermentation, with acetate and CO2 as the other fermentation end products, and this yield is obtained when the particle pressure of H2 is kept adequately low. Theoretically, during the acidogenesis for fermentative hydrogen generation, one-third of carbon from glucose is broken down into hydrogen (H2) and carbon dioxide (CO2), while the remaining two-thirds remain soluble as VFAs. Nowadays, the yield of biohydrogen production by dark fermentation is between 1.2 and 2.3 mol H2/mol hexose, which is only 30-50% of the maximum theoretical production of 4 mol H2/mol glucose.
The low yield of H2 by biohydrogen production methods is one of the major challenges that needs to be addressed before it can be used for industrial purpose. In this project, we will look into which strains, feedstocks and conditions are the most promising for hydrogen production. However, due to the great potential of dark fermentation but low efficiency, the conventional approach is not enough. In this project, metabolic pathways will be studied to identify key points of biohydrogen production, and genetic and metabolic engineering will be use to enhance this production.
The aim of this project is to enhance biohydrogen production from agricultural waste through metabolic engineering of the metabolic pathways involved in dark fermentation. The following questions will be investigated during this project:
Mehvish Javed - Exploration of Tandem Solar Cells Based on Inorganic Chalcogenides
Supervisors: Prof. Vincent Barrioz and Prof. Guillaume Zoppi
As the global demand for renewable energy continues to grow, photovoltaics (PV) has emerged as a key technology for a sustainable energy future. However, traditional single-junction solar cells face efficiency limitations due to the Shockley-Queisser limit, prompting the need for innovative approaches.
This PhD project, led by Mehvish Javed, focuses on advancing tandem solar cell technology by utilizing inorganic chalcogenides, a class of materials that offer significant potential for scalability, efficiency, and sustainability. With a strong academic foundation in Materials Science and Microelectronics Engineering, Mehvish brings a multidisciplinary perspective to the research, now being pursued within the field of Electrical Engineering at Northumbria University Newcastle. The project is supervised by Prof. Vincent Barrioz and Prof. Guillaume Zoppi, both experts in photovoltaics and thin-film technology.
Multijunction solar cells, which integrate multiple absorber layers to capture a broader spectrum of sunlight, have achieved remarkable efficiency gains but remain costly and complex. Tandem solar cells, a more practical subset of multijunction designs, stack two or more sub-cells to optimize spectral utilization. This project specifically explores tandem configurations in both 4-terminal (4T) and 2-terminal (2T) architectures, aiming to develop scalable, high-efficiency devices.
The research investigates the use of copper zinc tin sulfide selenide (CZTSSe) and antimony selenide (Sb2Se3) as bottom-cell materials, paired with antimony sulfide (Sb2S3) as the top cell. These materials are earth-abundant, non-toxic, and compatible with cost-effective fabrication techniques, aligning with the principles of sustainability and environmental stewardship.
Key objectives of this project include:
The expected outcomes of this research include significant contributions to the understanding of chalcogenide materials for tandem solar cells, the development of high-performance device prototypes, and advancements in sustainable PV technology. This work supports the broader mission of achieving a carbon-neutral future through innovative and environmentally friendly energy solutions.
This project is part of the ReNU program, funded by the Centre for Doctoral Training (CDT), and is being conducted at Northumbria University Newcastle. Combining the expertise of leading researchers with the cutting-edge research facilities at Northumbria, this project addresses critical challenges in renewable energy while contributing to real-world solutions for sustainable energy generation.
Nada Omran - Functionalising Fibres for Energy Harvesting Applications
Supervisor: Dr Linzi Dodd
The aim of my research is to develop smart textiles for everyday use by integrating wet spun fibres into wearable energy harvesting systems, ensuring comfort, flexibility, and durability. The project focus on fabricating polyvinylidene fluoride (PVDF) fibres through wet spinning process and functionalising the produced fibres for enhanced electromechanical performance for use in piezoelectric nanogenerators (PENGs).
The project addresses critical gaps in the field, including the impact of wet spinning on PVDF properties, the effect of process parameters on the final product, role of nanomaterials in enhancing piezoelectric performance, and the effects of post-treatments such as drawing and poling. Furthermore, this project study several characterisations of the fibres using different techniques for morphological analysis, mechanical, and piezoelectric measurements.
By integrating functionalised fibres into textiles through embroidery and designing efficient energy harvesting systems, this project contributes to the advancement and implantation of smart textiles in every-day needs, offering the required levels of performance and characteristics through a comprehensive study aimed to widening the knowledge base for real-life applications.
Nicholas Theodorou - Tunable Metasurface Absorbers: for thermophotovoltaics terahertz gap sensing
Supervisor: Prof Hamdi Torun
Metamaterials involve sub-wavelength geometries and layering ordinary materials in order to engineer full control over light and its 4 degrees of freedom — for properties not seen in nature. The principle can also apply to acoustic waves (and even earthquake protection).
I'm my project I will be focusing on minimising reflection and transmission of light, for maximising absorption — to capture light, make the metasurface get hot, and then emit this stored energy into converted wavelengths, shifting the spectral weight of the original light/heat signal.
'Tuning' is doing this at specific bands of wavelengths for the intended application, and should be done pre-fabrication, but additionally could be a post-fabrication feature, through choices of active materials (such as GST used is laser re-writable DVDs).
The main applications I am currently considering are, waste heat capture in solar cells, selective emitters for thermophotovoltaics (powering panels with industrial waste heat sources rather than the sun), and sensing/thermal imaging at the terahertz regime since metamaterial designs can, in-principle, be scaled across the electromagnetic spectrum. Importantly, I'll also be considering the manufacturing and commercialisation aspects.
Phoebe K Clayton - Mixed Metal Oxide catalyst in tandem with Zeolites as a highly selective Catalyst for CO2 Hydrogenation to Jet Fuel
Supervisor: Dr Russell Taylor
The extensive reliance on carbon-rich fossil fuels for energy and chemical production has led to significant anthropogenic CO2 emissions, contributing to severe environmental issues such as climate change and rising sea levels. These challenges necessitate urgent strategies to not only reduce CO2 emissions but also utilize CO2 as a resource. This research project aims to address these issues by developing tandem metal oxide/zeolite catalysts to convert CO2 into higher-value hydrocarbons, such as jet fuel. This approach holds the potential to significantly reduce industrial dependence on fossil fuel feedstocks while promoting sustainable energy alternatives.
Zirconia (ZrO2) is widely recognised as an effective catalyst support, promoter and active species in the hydrogenation of CO2. Its advantageous properties make it an effective catalyst for CO2 hydrogenation, including its weak hydrophilic character that makes it less susceptible to deactivation by water, a common by-product of CO2 hydrogenation. The interactions between ZrO2 and metals/metal oxides influences CO2 adsorption and activation, as well as facilitating the dissociation of H2 and the spillover of atomic hydrogen. These processes result in synergistic effects that enhance the availability and mobility of active hydrogen species, improve catalytic efficiency, and potentially alter reaction pathways. This study investigates how various synthesis techniques (coprecipitation, hydrothermal and vapour deposition) affect the interactions between ZrO2 and metal oxides, with the goal of optimising catalytic performance.
The aim is to optimize the catalytic performance by tailoring the structural and morphological properties of ZrO2-based catalysts, including CuZrOx and ZnZrOx. A combination of advanced analytical techniques is employed to characterize the catalysts’ structure and elemental composition, while future catalytic testing will provide insights into structure-activity relationships. These findings will inform the rational design of next-generation catalysts.
The overall aims of this PhD project are:
This work aims to advance the field of renewable energy and sustainable chemical production through innovative catalytic solutions.
Pierre F.M. Peuch - Designing antiferroelectrics for energy storage applications
Supervisors: Dr Emma McCabe and Dr Nicholas Bristowe
Energy storage technology is widely recognised as a critical component in the global fight against climate change. Addressing the intermittent nature of renewable energy sources (like solar and wind power) is essential: a stable and efficient storage method ensures a consistent power supply during periods of low generation. In fact, a wide range of storage solutions are required at various levels of energy generation, supply and usage, to meet future energy demands. As a result, this PhD project aims to investigate and design antiferroelectric (AFE) materials for energy storage applications.
AFE materials store energy through a polarisation-switching mechanism. When an electric potential is applied, AFEs undergo a phase transition from an antipolar to a polar state. Upon removal of the field, the material reverts to its original antipolar state, releasing back energy. This mechanism offers relatively high energy density and excellent charge-discharge cycle stability, resulting in a long operational lifespan. Furthermore, their rapid energy discharge due to switching makes them particularly suited to applications requiring pulsed power systems, such as defibrillator capacitors.
Despite this, the exact mechanisms and theoretical models that explain the rise of AFE behaviour in specific materials remain elusive. As such, this project begins by focusing on fundamental principles, employing a computational approach using density functional theory (DFT) to explore material behaviour from first principles. The second part of the project uses the insights gained from these computational studies to guide the identification of candidate materials for synthesis and experimental validation in the laboratory.
While lead zirconate (PbZrO₃) is to date the most extensively studied AFE material, this project prioritises the development of lead-free, environmentally sustainable alternatives composed of cost-effective and widely available elements. The current focus of the PhD is on brownmillerites, a class of materials related to perovskites but characterised by ordered oxygen vacancies with a general formula of A₂BB’O₅. Although no brownmillerite has yet been experimentally verified to exhibit AFE behaviour, there is reason to believe that the correct combination of cation species could be able to induce antiferroelectricity within these structures.
Amna Ijaz - Doped TiO2 for thin film Photovoltaic and photocatalysis applications
Supervisory team: Prof Guillaume Zoppi, Prof Vincent Barrioz and Dr Yongato Qu
The development and improvement of doped TiO2 thin films and nanostructures such as nanorods, and particles for cutting-edge photovoltaic applications is the main goal of my PhD study. The goal of the project is to better understand how doping might affect TiO2's optical, electrical, and structural characteristics so that it can be used effectively as a multipurpose material. The appropriate dopant, concentration levels and type of nano-structure will be investigated to improve charge extraction, reduce recombination, and boost overall device performance for integration as electron-transport layers (ETLs) in Sb2(S,Se)3 thin-film solar cells. By preventing hole transit and promoting the movement of electrons from the absorber layer to the electrode, the ETL lowers recombination and contributes significantly to the performance of solar cells. The stability, scalability, and efficiency of the device—all crucial for ensuring that solar cells may be widely used—are also greatly impacted by this layer.
The titania-based nanostructures will be developed by hydrothermal technique on glass and/or active layers and to promote uniform growth, a TiO2 seed layer deposited by sputtering, atomic layer deposition or a wet chemical process will be employed. Analysing the crystallinity, surface morphology, and optical characteristics of the manufactured materials using sophisticated characterization methods including UV-Vis spectroscopy, electron and atomic force microscopy, Raman spectroscopy, and X-ray diffraction is essential to the project. In solar cell devices, the most promising doped TiO2 layers will be integrated by iterative optimisation and testing. Their performance will be thoroughly assessed in terms of stability, power conversion efficiency, and interfacial characteristics.
Since photovoltaics are a key component of renewable energy systems, the research advances this crucial component of solar cells, supporting worldwide efforts to meet net-zero carbon targets. By lowering manufacturing costs, increasing adoption rates, and extending device lifespan, improved ETL performance can lessen dependency on fossil fuels and the carbon impact associated with energy generation. Although the major focus is on photovoltaic applications, secondary research will examine the potential of doped TiO2 for photocatalysis in processes such as pollutant degradation and CO2 reduction.
By tackling important issues with material performance, properties, and scalability, this project seeks to make a substantial contribution to the development of thin-film solar technology. Additionally, it supports worldwide goals for sustainability and innovation in green energy, offering information that can help create next-generation solar devices with less of an impact on the environment. The research connects basic material science with real-world applications in renewable energy through its interdisciplinary approach.
Andreas Zannetou - Empowering a sustainable future through Synthetic Biology: Unleash the potential for engineered microbes to transform carbon dioxide utilisation technologies and unlock a sustainable future through connecting with renewable hydrogen innovations.
Supervisors: Prof. Frank Sargent, Dr Ciarán Kelly, Dr Linsey Fuller
Rapidly increasing global carbon dioxide levels cause an imminent threat, demanding urgent action for a sustainable future and environmental resilience. This project is focused on engineering a new chassis strain of Escherichia coli that will grow on sources of captured carbon dioxide, including formic acid and methanol, as sole carbon sources. This new chassis will then be further engineered to produce commodity chemicals with an industrial value. Converting waste CO2 into specialist biochemicals using renewable H2 will be a major step towards a circular bioeconomy and in achieving Net Zero targets.
Becky Wignall - Development of Solid Electrolytes Using a Combined in-Operando XPS-Theoretical Approach
Supervisors: Dr Elisabetta Arca, Dr James Dawson, Dr Karen Johnston
For renewable energy technologies to become more widely available, it is pertinent that safe, scalable, and reliable energy storage methods continue to be developed. Existing Lithium-ion battery systems are approaching the theoretical limits of their performance, necessitating developments in new Li-ion technologies. As these developments occur, it is increasingly important to gain a further understanding of the surface chemistry in batteries and the impact that surface species have on electrochemical response.
Solid-state batteries offer several potential advantages over traditional liquid electrolyte batteries, including higher energy density, improved safety as they are less prone to leakage or overheating, and potentially longer cycle life.
Battery systems are interface devices and the chemical processes occurring at the interfaces are crucial to the overall performance and capacity of the battery. Techniques like x-ray photoelectron spectroscopy (XPS) are becoming increasingly vital to advancing our understanding of surface and interface chemistry. XPS facilitates the tracking of electrode material oxidation state changes during charge and discharge cycles, and it detects changes in chemical environments and the formation of new species at interfaces. Cycling of the battery induces the development of a solid-electrolyte interphase (SEI) on the anode. This electronically insulating yet ion-conductive film consists of electrolyte decomposition products, and its impact on cell performance varies based on composition, potentially limiting, or enhancing overall functionality.
Surface-sensitive techniques are capable of characterising battery interphases, and in-Operando studies allow for an understanding of the growth, composition, and kinetics of forming interphases in solid-state batteries.
This project aims to use the combined methodology of in-Operando XPS and theoretical studies to gain a better understanding of solid electrolyte materials, and the growth and effect of the SEI on the electrochemistry of these. XPS combined with x-ray diffraction (XRD) and nuclear magnetic resonance (NMR) spectroscopy aims to give a complete picture of the processes occurring and species formed at the interfaces during cycling of the battery system, and will allow for comparison of surface and bulk properties of the materials. By developing the in-Operando protocol using known solid electrolyte materials such as lithium lanthanum titanate (LLTO), the data acquired can be compared to literature post-mortem data for validation, hence allowing the technique to be used in the development of new solid electrolyte materials.
This interdisciplinary approach, combining materials science, electrochemistry, and theoretical studies, will aid in the development of better solid electrolytes, expanding the opportunities for the design and implementation of more efficient and safe energy storage solutions.
Sam P Hayes - Electron Compton Scattering of Solids for Energy Materials
Supervisors: Prof. Budhika Mendis and Prof. Stewart Clark
Probing the electronic structure of materials is crucial for understanding their properties. Compton scattering has emerged as a powerful technique for accessing ground-state properties and investigating electron localization within materials, thereby providing valuable insights into various bonding environments. Photon Compton scattering is a well-established method for studying the momentum distribution of electrons in solids. Meanwhile, electron Compton scattering is an emerging practical alternative that can be performed in a Transmission Electron Microscope (TEM) within a standard laboratory setting.
Although the theoretical foundation of this technique is well understood, its application to materials beyond carbon and silicon remains limited. To address this gap, this project aims to expand the knowledge base in two areas: quantum dots and van der Waals materials.
Van der Waals materials, such as hexagonal boron nitride (h-BN), typically consist of covalently bonded layers that are held together by van der Waals forces. This structure results in distinct bonding environments along different crystallographic directions, which can be investigated using this technique. Density Functional Theory (DFT) will be employed to model these materials, comparing various approximations used to treat van der Waals interactions against experimental results.
Quantum dots, often referred to as ‘artificial atoms’ , are of particular interest due to their size-dependent photon emission, which is governed by their bandgap. However, instead of probing photon emission, Compton scattering will be used to examine the density of states. Measurements will be conducted on lead sulphide (PbS) quantum dots of varying sizes. A significant limitation of current techniques is the measurement region, which is restricted to approximately 100 nm. To improve spatial resolution, Compton scattering measurements will be performed using a convergent incident beam. The resulting Compton profile will be corrected for momentum spread through the implementation of a specialized algorithm. This approach will enable Compton scattering to detect changes in electron localization over smaller spatial regions, broadening its applicability. A notable application of this enhanced technique could be the study of individual quantum dots.
Stephen Orritt - Increasing energy density of floating offshore wind farms through CFD optimization of a wind farm layout
Supervisor: Dr Mohammad Rahmati
As global energy usage increases so do CO2 levels in the atmosphere. Therefore, it is imperative that we continue to improve the technology and ease of implementation of renewable energy systems to help mitigate the effects of global warming.
Wind energy is a major piece within the renewable energy sector, responsible for over 1273 TWh of energy production in 2018, with this expected to rise to 3500 TWh by 2050. To provide this increase in wind energy, both new and current systems must be improved in many aspects including efficiency and overall cost. This project aims to address both factors by looking in depth at the wake interactions between turbines in an offshore wind farm scenario. This will be achieved through the improvement of the modelling of wind farms concerning computational cost and accuracy.
Floating offshore wind turbines are a large area of research in the renewable energy sector. Placing turbines offshore allows for more consistent wind at greater velocities, providing larger power outputs. Coupled with fewer restrictions on land use, it makes them an interesting proposition. Complications arise however in the understanding of how the turbines will interact with each other, along with the coupled movement of the floating platform leading to complex wake phenomena.
Modelling wind farms on a large scale is computationally expensive and often leads to many simplifications being made to both the geometry and boundary conditions. This project will improve traditional BEMT actuator disk methods by blending insights provided by computational fluid dynamics simulations. Using this improved method and coupling it with the movement of the turbine due to the floating platform, large-scale wind farms will be modelled to determine the optimum spacing between the turbines in distance and height. This project will provide new insights into the complex wake interactions between large multi-megawatt floating offshore wind turbines. With these insights, it will provide the ability to determine optimal wind farm layouts to maximise the energy density of the wind farms.
William Norfolk - Enhancing the circular economy of subsurface green energy projects through improved treatment and valorisation of waste
Supervisor: Dr Shannon Flynn & Dr Mark Ireland
The goal of this PhD project is to understand the chemistry and rock-water interactions in subsurface fluids from the perspective of green energy/storage projects.
As the UK government aims to achieve net zero emissions by 2050 there is a greater emphasis on subsurface technologies to reach these goals, as demonstrated by the “Future of the Subsurface” report released in October 2024 by the Government Office for Science. Geothermal heating, geothermal power, hydrogen storage, and carbon capture and storage are some of the avenues being explored to achieve net zero. These projects involve moving vast quantities of water which must either be reinjected or safely treated and disposed of to prevent contamination to the surrounding environment both above and below ground. Projects of this magnitude can also be capital intensive and so a better understanding of the aquifers and geological structures below ground are important to mitigate risk.
This project looks to analyse available water chemistry data in the UK to achieve a better understanding of how the composition of subsurface fluids vary across the country and with depth. Currently a database has been created featuring 3991 observations of water chemistry composition across the UK from sources including the British Geological Survey’s Geothermal Catalogue and the Environment Agency’s Water Quality Archive. Factors controlling the distribution of scaling elements, potentially toxic elements, and critical minerals will be explored and modelled in order to shed some light on how fluids in the subsurface behave upon extraction, injection of CO2/H2, or upon mixing with other fluids. Additionally, rock cores from potential geothermal/CCS locations will be analysed as well as brines from the UK’s CCS clusters to further enhance our knowledge in this area.
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