Ultrathin Pd and Pt nanowires for potential applications as hydrogen economy

In this work, we report that palladium (Pd) and platinum (Pt) nanowires (NWs) are excellent materials for hydrogen storage by comparing the USDOE (United states department of energy) criteria. Here, we have focused on the structural, adsorption, and electronic properties of one-dimensional (1D) metallic (Pd and Pt) NWs using density functional theory (DFT). The band structure of all the systems shows the metallic nature. The maximum adsorption energies of hydrogen (H-2) molecules are -5.06 eV and -4.25 eV for Pd and Pt NWs, respectively. The chemisorbed absorption occurs and therefore, the surface ionic bonding of NWs plays a significant role in the facilitation of H-2 adsorption. The hydrogen adsorption based on Pd NW depends on reaction and recovering rates, which is directly related to their surface/volume ratio and brings to hydrogen adsorption. The hydrogen gravimetric storage capacities are found at 9.01 wt. % for Pd MNWs and 5.04 wt. % for Pt NWs, respectively.

Automated summary

This study investigated the properties of palladium (Pd) and platinum (Pt) nanowires as hydrogen storage materials using density functional theory (DFT), revealing strong hydrogen adsorption capabilities on both Pd and Pt nanowires. The hydrogen gravimetric storage capacity of Pd MNWs was found to be higher than that of Pt NWs.