Molecular Dynamics Simulations of (De)Hydrogenation Mechanisms of Solid-State Hydrogen Storage Materials

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EPSRC
EPSRC
EPSRC
EPSRC
EPSRC

No funds listed.

Sept. 30, 2019

Dec. 25, 2023

Because of the high gravimetric density of hydrogen (7.7 wt%), magnesium hydride (MgH2) is one of the most studied material for solid state hydrogen storage applications. However, the poor kinetics of the hydrogenation and dehydrogenation reactions have hindered its performance in practical applications. Experimentally, it is very difficult to characterise what is happening inside the materials, i.e. Mg/MgH2, during the hydrogenation and dehydrogenation reactions. This project aims to develop accurate neural networks (NN) potentials for the Mg-H system. The NN potentials will be trained from ab initio calculations. These NN potentials will then be used for large-size and long-timescale molecular dynamics simulations, in order to understand the atomistic mechanisms of key steps involved in the hydrogenation and dehydrogenation reactions. Based on the fundamental understanding, we will design new materials with improved kinetics and good thermodynamics for solid state hydrogen storage applications.

Potential Impact:
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.