Sodium-ion batteries as an alternative to lithium-ion batteries are a promising candidate due to the cost-effectiveness, abundance and safety of sodium when compared to lithium. A major drawback is that sodium is not capable of intercalation in graphite. This study examines the v
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Sodium-ion batteries as an alternative to lithium-ion batteries are a promising candidate due to the cost-effectiveness, abundance and safety of sodium when compared to lithium. A major drawback is that sodium is not capable of intercalation in graphite. This study examines the viability of NHCH3-Benzene, Aminobenzene and Phenol as spacers between graphene layers for use as a battery electrode. These spacers were chosen for their ability to create space between graphene layers for sodium, as well as activating the host structure for a stronger attraction to the sodium ions. Using Density Functional Theory (DFT), the structures were relaxed to their most stable configuration and loaded with sodium atoms to observe the effect of spacer material on atom behaviour. The aminobenzene spacer was identified to be the most attractive option from the tried materials in this study, both in formation energy and atom behaviour, as well as being an easily available material. Additionally, the effect of the starting positions of the inserted atoms before structure relaxation was tested. The starting position was found to directly influence the configuration of the sodium atoms in the host structure after relaxation, but the most stable positions close to the spacer were always filled, regardless of starting positions.