论文标题
大容量可逆的氢存储在Scandium装饰的洞中：理论观点
High-capacity reversible hydrogen storage in scandium decorated holey graphyne: Theoretical perspectives
论文作者
论文摘要
我们已经通过应用密度功能理论和分子动力学模拟来研究了新近合成的碳同质量的扫描式装饰孔绘画的氢存储能力。我们已经观察到，一个孔图的一个单位细胞可以吸附6个SC原子，每个SC原子的平均结合能和平均脱附温度分别为-0.36 ev/h $ _2 $ _2 $和464 K，可吸附高达5 h $ _2 $ _2 $分子。氢的重量百分比为9.80％，比能源部高得多，联合国家的要求为6.5％。我们发现，通过执行糟糕的电荷分析，总量从SC原子的3D和4S轨道到孔绘图的C-2P轨道进行了1.9E电荷转移。氢分子与库巴斯相互作用与scandium Atom键合。 Ab-Initio分子动力学模拟在高解吸温度下证实了Scandium装饰的孔绘画系统的结构完整性。 SC原子具有足够的扩散能屏障，可确保避免系统中的金属金属聚类。
We have investigated the hydrogen storage capabilities of scandium decorated holey graphyne, a recently synthesized carbon allotrope, by applying density functional theory and molecular dynamics simulations. We have observed that one unit cell of holey graphyne can adsorb 6 Sc atoms, and each Sc atom can adsorb up to 5 H$_2$ molecules with an average binding energy and average desorption temperature of -0.36 eV/H$_2$ and 464 K, respectively. The gravimetric weight percentage of hydrogen is 9.80 %, which is considerably higher than the Department of Energy, United-States requirements of 6.5 %. We have found that a total amount of 1.9e charge transfers from the 3d and 4s orbitals of Sc atom to the C-2p orbitals of holey graphyne by performing the Bader charge analysis. Hydrogen molecules are bonded with the scandium atom by Kubas interactions. The ab-initio molecular dynamics simulations confirm the structural integrity of scandium decorated holey graphyne system at the high desorption temperatures. The presence of sufficient diffusion energy barriers for the Sc atom ensure the avoidance of metal-metal clustering in the system.
