Powering UP: screening for active Zr raw material
Supervisor: Dr Laia Vilà-Nadal
Industry Partner: Missiles & Space Batteries Ltd (ASB Group)
School: Chemistry
Description:
This 10-week project will combine experimental and computational chemistry providing a well-rounded research experience. Together with our industrial partner, that will supply the Zr-raw materials and cover the costs associated with materials and analysis, we will develop a colorimetric method, by reacting Zr with chaltrates to quantitatively detect the content of Zr in the material. [Fig 1. Colorimetric detection of zirconium (Zr) typically involves the formation of coloured complexes between zirconium ions and specific reagents.] We will also use state-of-the-art computational tools to model how the ligands coordinate with Zr and obtain further structural information. This chemistry is not new, however, it provides a solid base for the student and builds capacity in the lab of the PI on colorimetric methods by quantifying Zr using this simple and cost-effective analytical technique. The data obtained, complemented with the results of a thorough computational chemistry study on the compounds (electronic structure and thermodynamic minimums), will enable future collaborations between the PI and the ASB Group. Moving forward, we are both interested in recycling materials from solid batteries production, to reduce waste and conserving resources. The ASB Group has a site in Coatbrige, Scotland, producing thermal batteries known for their high energy density, long shelf life, and ability to deliver high-power bursts over short durations. These characteristics make them suitable for applications requiring reliable, compact, and maintenance-free power sources. They find use in various military, aerospace, automotive, and industrial applications, including missile systems, spacecraft, emergency power supplies, and thermal management systems. A summer project developing colorimetric detection of zirconium (Zr) presents a significant opportunity due to its simplicity, cost-effectiveness, and versatility in various applications. Theoretical calculations on material stability are of paramount importance for determining their electronic structure and predicting compound properties. We will optimize various ‘Zr-chalatrates’ geometries using a robust and user-friendly DFT code ADF-SCM determining the HOMO-LUMO gaps to understand how the UVvis is affected by the ligand to metal interactions. This project will enable the student to be exposed to both computational and experimental work in the LVN-group. As a ECR researcher, she is willing to invest the time in training a summer student to gain data that will complement the other projects in her group.