New template for Li and Ca decoration and hydrogen adsorption on graphene-like SiC: A first-principles study
作者： Nahong Song , Yusheng Wang , Yafeng Zheng , Jing Zhang , Bin Xu
DOI: 10.1016/J.COMMATSCI.2014.12.016
关键词:
摘要: Abstract 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 both sides SiC without clustering. adsorption H2 molecules for Li-decorated mainly comes from polarization mechanism, while not only mechanism but also orbital hybridization responsible holding Ca-decorated decorated leads 6.5 wt% (9.1 wt%) capacity with desirable energy, suggesting whole system an optimal choice reversible adsorption/desorption at room temperature.
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