Abstract
This study explores the correlation between the strength of 4d-transition metal (TM)/surface binding energy (BE) and the hydrogen storage capacity in decorated (TM@CNF) and doped (TM/CNF) carbon nanoflakes. The findings reveal smaller TM-CNF distances and larger BE for doped cases. These TM-CNF bond characteristics impact the storage capacity, with doped cases outperforming in Mo/CNF and Tc/CNF and decorated in Y@CNF and Zr@CNF scenarios. This contrasting performance underscores the difficulty in finding a surface/dopant combination for efficient storage, where the BE cannot be weak due to its stability and also cannot be too strong due to the loss of storage capacity.
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