论文标题
孔图的超高氢存储能力
Ultra-high Hydrogen Storage Capacity of Holey Graphyne
论文作者
论文摘要
Holey Graphyne（HGY）是一种新型的2D单晶碳同素同素异形体，最近由Castro-Stephens耦合反应合成。 2D碳碳网络中天然现有的统一周期孔表明了其在储能领域的巨大潜在应用。在此，我们进行了密度功能理论计算，以预测HGY板的氢存量。发现LI装饰的单层HGY可以作为氢存储的有前途的候选者。我们的数值计算表明，Li原子可以在没有LI簇的情况下与HGY板结合，并且每个Li原子都可以锚定四个H2分子，平均吸附能约为-0.22 eV/H2。掺杂的HGY板的最大氢存储能力可以高达12.8 wt％，该值在很大程度上超过了美国能源部（9 wt％）的目标，显示LI/HGY综合体是在环境条件下的理想氢存储材料。此外，我们研究了存储介质的极化机理，并发现极化源于在HGY上装饰的离子LI诱导的电场和弱极化氢分子主导H2吸附过程。
Holey graphyne (HGY), a novel 2D single-crystalline carbon allotrope, was synthesized most recently by Castro-Stephens coupling reaction. The natural existing uniform periodic holes in the 2D carbon-carbon network demonstrate its tremendous potential application in the area of energy storage. Herein, we conducted density functional theory calculation to predict the hydrogen storage capacity of HGY sheet. It's found the Li-decorated single-layer HGY can serve as a promising candidate for hydrogen storage. Our numerical calculations demonstrate that Li atoms can bind strongly to the HGY sheet without the formation of Li clusters, and each Li atom can anchor four H2 molecules with the average adsorption energy about -0.22 eV/H2. The largest hydrogen storage capacity of the doped HGY sheet can arrive as high as 12.8 wt%, this value largely surpasses the target of the U. S. Department of Energy (9 wt%), showing the Li/HGY complex is an ideal hydrogen storage material at ambient conditions. In addition, we investigate the polarization mechanism of the storage media and and find that the polarization stemed from both the electric field induced by the ionic Li decorated on the HGY and the weak polarized hydrogen molecules dominated the H2 adsorption process.
