An atomic scale computational approach to understanding REDOX speciation of uranium on iron bearing minerals

Lead Research Organisation: University of Manchester
Department Name: Chemistry


The proposed PhD research will use state of the art quantum chemical calculations and accompanying ongoing experimental studies to determine
the REDOX speciation of uranium with iron-bearing minerals, including reduction from uranyl(VI) to uranyl(V), U(IV) and disproportionation
mechanisms on Fe(II) REDOX active minerals representative of those present at NDA sites. Outcomes will explicitly support the Land Quality
thematic area (NDA bursary call section C5). The specific objectives are to: 1. Employ quantum chemical calculations (density functional theory) to
investigate uranyl(VI)-Fe(II) mineral interactions, complemented by experimental Raman, optical and X-ray absorption spectroscopy data. 2. Target
the Fe(II) bearing minerals mackinawite, ferrihydrite, magnetite and pyrite. 3. Allow accurate prediction of the thermodynamic parameters and
spectroscopic data (REDOX potentials, EXAFS, Raman, IR and optical spectra) to feed into geochemical models e.g. the ANDRA Specific Interaction
Theory database and PHREEQC. 4. Investigate the mechanisms of uranyl(V) interaction with Fe(II) mineral surfaces. 5. Further examine the resultant
reduced/oxidised species including key oligiomeric uranyl(V) aggregates that lead to disproportionation of uranyl(V), reforming uranyl(VI) and
producing U(IV) phases. 6. Establish thermodynamic parameters for sorption and desorption, including the energy profiles for approach of uranyl(VI)
and (V) cations to a given mineral surface or crystallographic plane.

Planned Impact

In GREEN we envisage there are potentially Impacts in several domains: the nuclear Sector; the wider Clean Growth Agenda; Government Policy & Strategy; and the Wider Public.

The two major outputs from Green will be Human Capital and Knowledge:

Human Capital: The GREEN CDT will deliver a pipeline of approximately 90 highly skilled entrants to the nuclear sector, with a broad understanding of wider sector challenges (formed through the training element of the programme) and deep subject matter expertise (developed through their research project). As evidenced by our letters of support, our CDT graduates are in high demand by the sector. Indeed, our technical and skills development programme has been co-created with key sector employers, to ensure that it delivers graduates who will meet their future requirements, with the creativity, ambition, and relational skills to think critically & independently and grow as subject matter experts. Our graduates are therefore a primary conduit to delivering impact via outcomes of research projects (generally co-created and co-produced with end users); as intelligent and effective agents of change, through employment in the sector; and strong professional networks.

Knowledge: The research outcomes from GREEN will be disseminated by students as open access peer reviewed publications in appropriate quality titles (with a target of 2 per student, 180 in total) and at respected conferences. Data & codes will be managed & archived for open access in accordance with institutional policies, consistent with UKRI guidelines. We will collaborate with our counterpart CDTs in fission and fusion to deliver a national student conference as a focus for dissemination of research, professional networking, and development of wider peer networks.

There are three major areas where GREEN will provide impact: the nuclear sector; clean growth; Policy and Strategy and Outreach.

the nuclear sector: One of our most significant impacts will be to create the next generation of nuclear research leaders. We will achieve this by carefully matching student experience with user needs.

clean growth - The proposed GREEN CDT, as a provider of highly skilled entrants to the profession, is therefore a critical enabler in supporting delivery of both the Clean Growth agenda, Nuclear Industry Strategy, and Nuclear Sector Deal, as evidenced by the employment rate of our graduates (85% into the sector industry) and the attached letters of support.

Policy and Strategy: The GREEN leadership and supervisory team provide input and expert advice across all UK Governments, and also to the key actors in the nuclear industry (see Track Records, Sections 3.3 & 5.1, CfS). Thus, we are well positioned to inculcate an understanding of the rapidly changing nuclear strategy and policy landscape which will shape their future careers.

Outreach to the wider public: Building on our track record of high quality, and acclaimed activities, delivered in NGN, GREEN will deliver an active programme of public engagement which we will coordinate with activities of other nuclear CDTs. Our training programme provides skills based training in public and media communication, enabling our students to act as effective and authoritative communicators and ambassadors. Examples of such activities delivered during NGN include: The Big Bang Fair, Birmingham 2014 - 2017; British Science Week, 2013 - 2017; ScienceX, Manchester; 2016 - 2018; and The Infinity Festival, Cumbria, 2017.


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Studentship Projects

Project Reference Relationship Related To Start End Student Name
EP/S022295/1 01/04/2019 30/09/2027
2602864 Studentship EP/S022295/1 01/10/2021 30/09/2025 Corinne Hatton