Unveiling Eco-Friendly Energy Storage Using (Ge/Sn/Pb)-Doped SiC Nanocomposites Through Hydrogen Adsorption: Materials Modeling by DFT Study

Abstract

As applied materials for quantum nanotechnology, silicon carbide nanocage (Si-C_NC), germanium carbide nanocage (Ge-C_NC), tin carbide nanocage (Sn-C_NC) or lead carbide nanocage (Pb-C_NC) have attracted considerable attention in materials science. A comprehensive investigation on hydrogen grabbing by main group carbides of Si, Ge, Sn or Pb was carried out including using density functional theory (DFT) computations at the Coulomb-Attenuating method with the hybrid functional Becke 3-parameter Lee-Yang-Parr, Electron Paramagnetic Resonance (CAM-B3LYP)/EPR-III), 6-311+G (d, p), and Los Alamos National Laboratory 2 double ζ (LANL2DZ) level of theory. The data represents that if silicon elements are replaced by germanium, tin or lead, the H-grabbing energy will be ameliorated. Electromagnetic and thermodynamic properties of Si-C_NC, Ge-C_NC, Sn-C_NC, Pb-C_NC and H@Si-C_NC, H@Ge-C_NC, H@Sn-C_NC, H@Pb-C_NC clusters were analyzed. The hypothesis of the adsorption phenomenon was confirmed by density distributions of the density of states (DOS) and partial density of states (PDOS) and charge distribution. The fluctuation in charge density values demonstrates that the electronic densities were mainly located in the boundary of adsorbate/adsorbent atoms during the adsorption status. All in all, the consequences display that the Si-C_NC, Ge-C_NC, Sn-C_NC or Pb-C_NC might be appropriate candidate nanocones for hydrogen storage. This study proves that the application of silicon carbide, germanium carbide, tin carbide or lead carbide nanocages in supercapacitor devices has great potential in the field of energy storage, providing a reference for the further development of novel semiconductors in the field of energy storage and optoelectronic devices.