A density functional theory study of hydrogen storage on Ni and Pd doped hetero <scp>GeC</scp> nanotubes

Abstract

Abstract Using ab‐initio DFT based simulations, the hydrogen storage capacity of transition metal (TM = Ni, Pd) decorated doped germanium carbide nanotubes (GeCNTs) with heteroatoms (B, N, Ga, and As) has been examined. The study reveals that each Ni atom bonded on GeCB, GeCN, GeCGa, and GeCAs can attach at the most of 3H 2 , 2H 2 , 4H 2 , and 5H 2 molecules with an average binding energy of −.36, −.40, −.32, and −.37 eV/H 2 , respectively. When doped GeCNTs are fully decorated with Ni atoms, their gravimetric hydrogen storage capacities are around 4.05, 2.73, 5.38, and 6.57 wt%, respectively. The desorption temperature of the systems is 460, 511, 404, and 473 K, respectively. When doped GeCNTs are fully decorated with Pd atoms, their gravimetric hydrogen storage capacities are around 2.07, 3.07, 4.05, and 3.07 wt%, respectively. These findings demonstrate that doped‐GeC adorned with Pd does not satisfy US DOE hydrogen storage requirements. The molecular dynamic (MD) calculations are utilized to examine the stability of the considered structures. The results demonstrate that Ni‐adorned GeCAs are a suitable material for hydrogen storage, which will motivate scientists to fabricate GeCAs‐based fuel cell devices.