Abstract
In this work, Ti deposited C20, Si20, and KSi20 as hydrogen storage materials have been studied utilizing the DFT (B3LYP and M06-2X)/6-311 g (d,p). The encapsulated K atom in the Si20 cluster provides the fullerene regular shape to the KSi20 cluster. The Ti atom tends to bind with two adjacent C or Si atoms. The Ti@Si20 can absorb up to five hydrogen molecules while Ti@C20 and Ti@KSi20 can adsorb more than five hydrogen molecules. The calculated enthalpy difference emphasizes the physisorption of hydrogen on the investigated clusters for a number of hydrogen molecules greater than one. For a wide range number of hydrogen molecules (n = 1–6) for the nH2/Ti@KSi20, the adsorption energy per hydrogen molecule (E¯ads) values satisfy the United States Department of Energy (DOE) target for hydrogen storage materials while for nH2/Ti@C20 and nH2/Ti@Si20 the target is satisfied for n = 3–6 and n = 4–5, respectively. This means that the small-stabilized KSi20 fullerene may be a candidate material for hydrogen storage applications.
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