科研之友
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摘要
First principles calculations based on density functional theory are carried out to study the hydrogen storage properties of Li(Ca)-decorated graphene-like monolayer SiC. The present results show that Li(Ca) atoms can be adsorbed stably on both sides of SiC without clustering. The adsorption of H-2 molecules for Li-decorated SiC mainly comes from polarization mechanism, while not only the polarization mechanism but also the orbital hybridization are responsible for holding the H-2 molecules for Ca-decorated SiC. The Li( Ca) decorated on both sides of SiC leads to 6.5 wt% (9.1 wt%) hydrogen storage capacity with desirable adsorption energy, suggesting that the whole system can be an optimal choice for the reversible hydrogen adsorption/desorption at room temperature.
