Nachimuthu Santhanamoorthi, Lai Po-Jung, Leggesse Ermias Girma, Jiang Jyh-Chiang
Department of Chemical Engineering, National Taiwan University of Science and Technology, Taipei 106, Taiwan, R.O.C.
Sci Rep. 2015 Nov 18;5:16797. doi: 10.1038/srep16797.
We proposed a new solid state material for hydrogen storage, which consists of a combination of both transition and alkaline earth metal atoms decorating a boron-doped graphene surface. Hydrogen adsorption and desorption on this material was investigated using density functional theory calculations. We find that the diffusion barriers for H atom migration and desorption energies are lower than for the previously designed mediums and the proposed medium can reach the gravimetric capacity of ~6.5 wt % hydrogen, which is much higher than the DOE target for the year 2015. Molecular Dynamics simulations show that metal atoms are stably adsorbed on the B doped graphene surface without clustering, which will enhance the hydrogen storage capacity.
我们提出了一种用于储氢的新型固态材料，它由过渡金属原子和碱土金属原子组合修饰硼掺杂的石墨烯表面构成。使用密度泛函理论计算研究了该材料上的氢吸附和解吸情况。我们发现，氢原子迁移的扩散势垒和解吸能低于先前设计的介质，并且所提出的介质能够达到约6.5 wt%氢的重量储氢容量，这远高于2015年美国能源部设定的目标。分子动力学模拟表明，金属原子稳定地吸附在硼掺杂的石墨烯表面而不会聚集，这将提高储氢容量。
