Computational Modelling of Solid-State Hydrogen Storage Materials

Significant effort has been devoted to searching for alternative solid-state hydrogen storage materials over the last few decades. Many different types of solid-state materials have been studied, and among them, intermetallic hydrides and complex metal hydrides have received significant attention, because they can operate at moderate conditions and have relatively high gravimetric hydrogen densities. However, some of these materials suffer from poor thermodynamics, kinetics or reversibility. In collaboration with our experimental collaborators at Nottingham, this project aims to understand the composition-structure-property correlations of solid-state hydrogen storage materials through accurate density functional theory simulations of both existing and hypothetical materials. Fundamental understanding will be derived, and new materials design strategies will be informed from these atomistic simulations, with which we will design new solid-state hydrogen storage materials with improved kinetic and thermodynamic properties for hydrogen storage applications. Working alongside our Nottingham-based experimental collaborators, the most promising candidate materials discovered from the computational simulations will be synthesised and characterised, and their hydrogen storage properties will be validated by experiments. This project also forms part of our ongoing collaboration with Sandia National Laboratories in the US on joint experimental-computational studies of hydrogen storage materials. The successful candidate will have the opportunity to visit Sandia National Laboratories to carry out joint research activities during their PhD.

The RI self-assessment of an individual's research projects will mean that the cohort have a high degree of understanding of the potential beneficial impact from their research on the economy, society and the environment. This then places the cohort as the best ambassadors for the CDT, hence most pathways to impact are through the students, facilitated by the CDT.

Industrial impact of this CDT is in working closely together with key industry players across the hydrogen sector, including through co-supervision, mentoring of doctoral students and industry involvement in CDT events. Our industrial stakeholders include those working on hydrogen production (ITM Power, Hydrogen Green Power, Pure Energy) and distribution (Northern Gas, Cadent), storage (Luxfer, Haydale, Far UK), safety (HSL, Shell, ITM Power), low carbon transport (Ulemco, Arcola Energy), heat and power (Bosch, Northern Gas).

Policy impact of the CDT research and other activities will occur through cohort interactions with local authorities (Nottingham City Council) and LEPs (LLEP, D2N2) through the CDT workshops and conference. A CDT in Parliament day will be facilitated by UKHFCA (who have experience in lobbying the government on behalf of their members) and enable the cohort to visit the Parliamentary Office for Science and Technology (POST), BEIS and to meet with local MPs. Through understanding the importance of evidence gathering by Government Departments and the role this has in informing policy, the cohort will be encouraged to take the initiative in submitting evidence to any relevant requests for evidence from POST.

Public impact will be achieved through developing knowledge-supported interest of public in renewable energy in particular the role of hydrogen systems and infrastructure. Special attention will be paid to demonstration of safety solutions to prove that hydrogen is not more or less dangerous compared to other fuels when it is dealt with professionally and systems are engineered properly. The public, who are ultimate beneficiaries of hydrogen technologies, will be engaged through different communication channels and the CDT activities to be aware of our work. We will communicate important conclusions of the CDT research at regional, national, and international events as appropriate.

Socio-economic impact. There are significant socio-economic opportunities, including employment, for hydrogen technologies as the UK moves to low carbon transport, heat and power supply. For the UK to have the opportunity to take an international lead in hydrogen sector we need future innovation leaders. The CDT supported by partners we will create conditions for and exploit the opportunities to maximise socio-economic impact.

Students will be expected in years 3 and 4 to undertake a research visit to an industry partner and/or to undertake a knowledge transfer secondment. It is expected these visits (supported by the CDT) will be a significant benefit to the student's research project through access to industry expertise, exploring the potential impact of their research and will also be a valuable networking experience.