论文标题
毫克装饰的硼掺杂石墨烯用于氢存储
Mg decorated Boron doped Graphene for Hydrogen Storage
论文作者
论文摘要
基于第一原理的DFT计算对硼烷掺杂的镁原子的洞察结构和电子特性进行了装饰的石墨烯片，用于应用氢存储。四个H2分子稳定地结合镁原子与硼掺杂石墨烯片。在-0.566至-0.687 ev/h2中提取的平均结合能在-0.1EV重叠的主要峰值H2和Mg Atom的S和D轨道质量强的H2和D轨道上，H2和Mg Atom Atom Atom Atom Atom Atom Atom的S和D Orbital的强杂交和结合。研究的复合系统的重量计到约8.26 wt％的氢。 HOMO和LUMO研究显示了复杂系统的稳定性。DOS研究揭示了复杂系统状态的电子密度。
First principles based DFT calculations performed to insight structural and electronic properties of Boron doped Magnesium atom decorated graphene sheet for application of hydrogen storage. The four H2 molecules stably binds magnesium atom with Boron doped graphene sheet. The average binding energy extracted in the range-0.566 to -0.687 eV/H2.Partial density of states of complex system shows s and d orbitals of H2 molecule and Mg atom at -0.1eV overlaps of main peaks indicates strong hybridizing and binding of s and d orbitals of H2 and Mg atom respectively. The gravimetric capacity of studied complex system reaching approximately 8.26 wt% hydrogen. HOMO & LUMO study shows stability of complex system.DOS investigation reveals the electronic density of states of complex system.
