二维Li+BC_3结构高储氢容量的研究

Study of the high hydrogen storage capacity on 2D Li+BC_3 complex

本文基于第一性原理密度泛函理论,证实了锂原子可以均匀地吸附在二维结构的BC3片两侧,同时被吸附的锂原子不会抱团.通过计算表明,被吸附的锂原子浓度达到33.3%时,Li+BC3体系具有最高的储氢比例12.57wt.%.然后,通过热力学分析预测了在室温(300K)下,115—250atm之间,Li+BC3体系可以达到上述储氢比例,这不仅符合美国能源部的要求,也满足了应用中的安全需要.

First principle calculations predicted that Li atoms can be uniformly adsorbed on both sides of BC3 sheet without clustering. After the coverage of adsorbed Li atoms approaches 33.3%, Li＋BC3 complex attains a largest hydrogen storage ability of 12.57 wt.%. Thermodynamic analysis confirms that at room temperature （300 K） and pressure in the range of 115--250 atm, Li＋BC3 complex can have the hydrogen storage capacity mentioned above. These values satisfy not only the DOE （U.S.） requirement but also the security needs in application.