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SiLi5+团簇的结构及储氢性能理论研究

Wen RUAN,Zi-Jian FANG,Wu-Qiang FENG,Xue-Qi LIN,Zai-Guo WEN

Journal of Sichuan University(Natural Science Edition)（2020）

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Abstract
SiLi5+团簇由于具有高稳定特性,并且SiLi5+可以最多有效绑定15个氢分子,其理论质量储氢密度达到了32.3 wt％.在B3LYP理论水平上,氢分子与SiLi5+相互作用过程中的平均氢吸附能在1.36～2.62 kcal·mol-1之间,从平均氢吸附能看,此系统满足可逆吸氢反应的热力学要求,可以作为理想储氢材料的候选物.
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