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A planar honeycomb monolayer of siligraphene (SiC7) could be a prospective medium for clean energy storage due to its light weight, and its remarkable mechanical and unique electronic properties. By employing van der Waals-induced first principles calculations based on density functional theory (DFT), we have explored the structural, electronic, and hydrogen (H2) storage characteristics of SiC7 sheets decorated with various light metals. The binding energies of lithium (Li), sodium (Na), potassium (K), magnesium (Mg), calcium (Ca), scandium (Sc), and titanium (Ti) dopants on a SiC7 monolayer were studied at various doping concentrations, and found to be strong enough to counteract the metal clustering effect. We further verified the stabilities of the metallized SiC7 sheets at room temperature using ab initio molecular dynamics (MD) simulations. Bader charge analysis revealed that upon adsorption, due to the difference in electronegativity, all the metal adatoms donated a fraction of their electronic charges to the SiC7 sheet. Each partially charged metal center on the SiC7sheets could bind a maximum of 4 to 5 H2 molecules. A high H2 gravimetric density was achieved for several dopants at a doping concentration of 12.50%. The H2binding energies were found to fall within the ideal range of 0.2–0.6 eV. Based on these findings, we propose that metal-doped SiC7 sheets can operate as efficient H2 storage media under ambient conditions.
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