Li原子修饰缺陷蓝磷单层储氢性能的第一性原理研究  

First-principles study on hydrogen storage property of Li-decorated defective blue phosphorene monolayer

作　　者：张志才 马良财 ZHANG Zhi-Cai;MA Liang-Cai(School of Physics and Electronic-Electrical Engineering,Ningxia University,Yinchuan 750021,China)

机构地区：[1]宁夏大学物理与电子电气工程学院,银川750021

出　　处：《四川大学学报（自然科学版）》2022年第5期98-106,共9页Journal of Sichuan University(Natural Science Edition)

基　　金：宁夏自然科学基金(2022AAC03003);国家自然科学基金(11664032)。

摘　　要：本文基于第一性原理计算,系统地研究了碱金属Li原子修饰缺陷蓝磷单层体系的储氢性能.研究结果表明,双空位缺陷DV2的引入可以有效增强Li原子与蓝磷单层间的相互作用,能够有效阻止单层表面Li团簇的形成.单个Li原子可以稳定吸附3个H_(2)分子,H_(2)分子平均吸附能为0.248eV/H_(2).电子结构分析表明,H_(2)分子主要通过极化机制和轨道杂化作用吸附在Li修饰的缺陷蓝磷单层体系上.此外,本文还研究了温度和压强对Li/DV2体系储氢性能的影响.结果表明,在室温和低压条件下,H_(2)分子可以稳定吸附在Li/DV2体系表面,从而实现室温条件下的可逆储氢.The hydrogen storage properties of defective blue phosphorene monolayer decorated by alkali metal Li were systematically investigated by using first-principles calculations.The results show that the interaction between Li atom and blue phosphorene monolayer can be enhanced by introducing the double-vacancy defect DV2,thus hindering effectively aggregation of Li on the surface of the blue phos-phorene monolayer.Three H_(2) molecules can be absorbed by a Li atom with the average adsorption ener-gy of 0.248eV/H_(2).Both the polarization mechanism of H_(2) molecules and the weaker hybridization of Li-s/p orbitals with H-s orbitals are responsible for the adsorption of H_(2) molecules.The effect of tem-perature and pressure on the hydrogen storage performance is also investigated,and the results indicate that the H_(2)storage systems can be stable at room temperature and low pressure,and thus the practical reversible hydrogen storage can be achieved at room temperature.

关 键 词：第一性原理 蓝磷单层 储氢 锂原子 

分 类 号：O469[理学—凝聚态物理]