N/A

Hydrogen is well established as a renewable and clean alternative to conventional fossil fuels and is a potential solution to the global energy crisis. With the ever-rising demand for hydrogen in numerous industries worldwide, there is a clear need for more efficient hydrogen storage
methods. In this dissertation, ab-initio density functional theory calculations were performed to extensively investigate both well-ordered and amorphous carbon-based materials for hydrogen adsorption and further metal decoration for possible enhancement in their performance. It was observed that although pristine graphene does not favour spontaneous dissociation and adsorption of hydrogen atoms due to a stable sp2 hybridized structure, local distortions due to defects can cause a change in hybridization to dissociate and adsorb hydrogen spontaneously on certain two-fold coordinated carbon sites. Similarly, the presence of different bonding environments in amorphous carbon structures play an active role in hydrogen adsorption. Hydrogen interacts stronger with two-fold coordinated carbon atoms as compared to three- and four-fold coordinated carbon. High migration barriers for hydrogen atoms on
carbon supports make them unlikely to spontaneously spread over the surfaces. To achieve further enhancement, the interaction of metal clusters (Pt and Ni) with these surfaces were considered. It was observed that hydrogen adsorption strength on the carbon atoms of graphene
and amorphous carbon increases due to the presence of metal clusters. In addition, the metal support interaction is found to increase with the presence of vacancy defects in the vicinity, which leads to lower energy barriers for hydrogen migration from the metal cluster to the surface. Hydrogen adsorption in a dissociative form on all these surfaces shows a higher saturation limit in the case of Pt clusters as compared to Ni. Overall, metal clusters adsorbed on the carbon supports was proven beneficial for hydrogen adsorption and is crucial to designing efficient materials for H-storage.

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