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Fast hydrogen movement with low trapping is important for energy materials. In this study, a graphene-reinforced NbMoTaW alloy was studied using DFT in Materials Studio (CASTEP). Hydrogen sites and energies were calculated in the alloy and near the graphene interface. In the bulk alloy, hydrogen occupies different sites due to the complex structure, leading to some trapping. Near graphene, hydrogen finds easier pathways, significantly enhancing its mobility and efficiency.
Diffusion barriers were also calculated and found to be lower near the graphene interface, showing faster hydrogen transport. Electronic results (DOS) show a strong interaction between hydrogen and metal atoms, but this interaction weakens near graphene, reducing trapping. This study shows that graphene accelerates hydrogen diffusion in the alloy and reduces trapping, making this material promising for hydrogen applications.
| Apply for student award at which level: | MSc |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |