【摘要】 本研究基于密度泛函理论方法系统研究了本征及Li,Na,Mg和Ca掺杂磷烯对氢气的吸附特性。结果表明,Li掺杂磷烯因较高的吸附能和较短的脱附时间表现出优异的储氢性能,进一步研究证实,每个Li掺杂磷烯表面约可以吸附5个H₂分子。Na和Ca掺杂磷烯储氢能力次之,Mg掺杂磷烯和本征磷烯其较低吸附能和较短的脱附时间表明其在气体传感领域更具优势。更多还原

【Abstract】 This study systematically investigated the adsorption characteristics of hydrogen by intrinsic and Li-,Na-,Mg-,and Cadoped phosphorenes,based on density functional theory.The results showed that Li-doped phosphorene exhibits excellent hydrogen storage performance due to its high adsorption energy and short desorption time.Further research proved that approximately five hydrogen molecules can be adsorbed on the Li-doped phosphorene surface.The hydrogen storage capacity of Na and Ca-doped phosphorene is second.The lower adsorption energies and shorter desorption times of Mg-doped phosphorene and intrinsic phosphorene indicate that they have more advantages in the field of gas sensing.更多还原