PhD in Neutron Scattering Studies of Water in Prussian Blue Analogues

Published: 2021-04-01

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Subject description/research project: The successful applicant will work on a research project funded by the SwedNESS graduate school (www.swedness.se). The primary objective of the project undertaken by the PhD student is to use a combination of neutron diffraction (ND), inelastic and quasi-elastic neutron scattering (INS and QENS, respectively) to study the role that water plays in stabilising the structure of, and facilitating fast ion transport in Prussian blue analogues (PBAs). PBAs are of a high interest for beyond lithium ion batteries due to their competitive electrochemical performance, low cost and green environmental profile. One of the greatest challenges facing the material today is its moisture sensitivity which can cause capacity fading during storage and side reactions inside a battery. However, completely removing water from the structure induces a phase transition in cation rich PBAs that leads to a huge volume reduction. Currently, very little understanding exists on the role that water plays in stabilising the structure or on influencing the cation migration through the porous material. Investigating this behaviour requires a robust understanding of the fundamental chemical interactions within PBAs. The most suitable techniques for this purpose rely on neutrons. Neutron diffraction can accurately determine the location and orientation of water in the structure, bringing insight into the nature of bonding. The structural information will be used to rationalise the dynamic information obtained from QENS and INS. QENS and INS are ideally suited to studying the dynamic motions of water and can further be applied to study diffusion of ion species. The resulting knowledge will provide significant insight into the impact of removing water from PBAs on structure and ion diffusion. Subsequently, strategies for structural modifications can be developed which eliminate the risks that water in the structure creates while maintaining structural stability.

The project  is within an interdisciplinary research field combining physical chemistry, neutron scattering and electrochemistry. Subsequently, the neutron measurements will be supported with other characterisation techniques such as X-ray diffraction, mössbauer spectroscopy, thermal analysis, imaging, IR/Raman, UV/vis and NMR. Further, information on sources of resistance and the rate of diffusion of mobile species will be determined via electrochemical testing such as chronoamperometry and cyclic voltammetry. The student will receive extensive training in the use and analysis of diffraction and inelastic scattering techniques.

The project will involve applying for and travelling to international facilities such as the ISIS neutron facility and the Diamond synchrotron light source in the UK, the DESY synchrotron light source in Germany and the MaxIV synchrotron light source in Lund. Further, the student will be provided financial support for attending local and international conferences on a yearly basis. Finally, as the project involves significant collaboration with A. Prof. Maths Karlssons group at Chalmers, part of the work will be based in Gothenburg.

Work duties: The student is expected to study a series of PBAs within the system AxFe[Fe(CN)6]1-y.zG utilising a combination of techniques to characterise the structure and properties with a key focus on neutron diffraction, inelastic and quasi-elastic neutron scattering. In addition, the student will take initiative to gain access to and utilise other methods to support the core project, either through collaboration or performing the work themselves (with training and support). The student must design, plan and execute the experimental work, occasionally in collaboration with other researchers nationally and internationally, critically analyse and discuss the results, and present their work orally at scientific conferences and written in the form of papers in peer-reviewed journals.

The main duties of doctoral students are to devote themselves to their research studies which includes participating in research projects and third cycle courses. The work duties can also include teaching and other departmental duties (no more than 20%).

Admission requirements: A person meets the general admission requirements for third-cycle courses and study programmes if he or she:

• has been awarded a second-cycle qualification, or
• has satisfied the requirements for courses comprising at least 240 credits of which at least 60 credits were awarded in the second cycle, or
• has acquired substantially equivalent knowledge in some other way in Sweden or abroad.

Requirements:

• Degree or equivalent as above in Chemistry (with specialization in Physical Chemistry) or Physics

• Very good oral and written proficiency in English

• Student should be highly motivated, willing to ask questions and eager to learn new science and show strong perserverence in the face of challenging tasks

Consideration will also be given to good organisational discipline, collaborative skills, drive and willingness to take initiative, enthusiasm and independence. Finally, how the applicant, through his or her experience and skills, is deemed to have the abilities necessary for successfully completing the third cycle programme.

Additional requirements: Advanced knowledge and/or practical experience in crystallography and the analysis of powder diffraction data via the Rietveld method, QENS and/or performing experiments at major facilities is considered a strong advantage. Previous project work that demonstrates deductive, analytical, and creative problem-solving skills is an advantage.

Terms of employment: The rules about PhD students are found in the Higher Education Ordinance Chapter 5 §§1-7 and the university's rules and guidelines.

Application procedure: The application should include a statement of research interest, CV, certificates of exams, degrees and grades, a copy of Master thesis, published article or relevant materials, if available. Also, contact information of at least two reference persons should be included.

Salary: According to local agreement (Local collective agreement for doctoral students and students).

Starting date: 2021-08-01 or as otherwise agreed.

Type of employment: Temporary position according to the Higher Education Ordinance chapter 5 § 7.

Scope of employment: 100 %.

For further information about the position please contact: Dr William Brant, william.brant@kemi.uu.se, A. Prof. Maths Karlsson, maths.karlsson@chalmers.se

Please submit your application by 22 April 2021, UFV-PA 2021/1264.

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