HYDROGEN ADSORPTION IN PD AND NI MODIFIED CARBON NANOTUBES: A MOLECULAR DYNAMICS ANALYSIS
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In this study, the physisorption of hydrogen was investigated via molecular dynamics in single-walled carbon nanotubes (SWCNTs) with chirality (8,0), endohedrally doped with varying amounts of nickel (Ni) and palladium (Pd) atoms (n = 0, 1, 4, 10, 18). Calculations using the ReaxFF force field revealed that moderate metal doping (4 and 10 atoms) significantly enhances hydrogen storage efficiency. Ni-doped systems exhibited higher gravimetric density (up to 3.18 wt.%) and stronger electronic interactions compared to Pd-doped systems. Moreover, higher metal loading (18 atoms) may create steric hindrances, reducing adsorption. The results confirm the potential of SWCNTs based metal-doped nanomaterials for hydrogen energy applications.
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