Si 20 H 20 cluster modified by small organic molecules and lithium atoms for high-capacity hydrogen storage
作者： Bin Song , Chen Zhang , Pimo He
DOI: 10.1016/J.IJHYDENE.2015.04.037
关键词: Binding energy 、 Hydrogen 、 Hydrogen storage 、 Lithium 、 Cluster (physics) 、 Inorganic chemistry 、 Density functional theory 、 Gravimetric analysis 、 Nanocages 、 Chemistry 、 Fuel Technology 、 Renewable Energy, Sustainability and the Environment 、 Energy Engineering and Power Technology 、 Condensed matter physics
摘要: Abstract By using first-principles calculations based on density functional theory, we design a potential high-capacity hydrogen storage medium by exohedrally functionalizing stable inorganic Si20H20 nanocage with small organic molecules and Li atoms. The perhydrogenated was functionalized replacing H atoms –CN2H3 (or –CONH2) atoms, the resulting complexes show high structural stabilities. Our calculation reveals that Si20H10(CONHLi)10, Si20H10(CONLi2)10, Si20H10(CN2H2Li)10, Si20H10(CN2HLi2)10 possess an adequate binding energy is suitable for practical usage at ambient temperature. When these reach their maximum H2 uptake capacity, gravimetric percentage 11.57 wt% 12.40 wt% 10.17 wt% 12.50 wt% Si20H10(CN2HLi2)10. These can be dispersed into metal–organic frameworks (MOFs) to improve properties further.
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