Li修饰的SiB纳米材料储氢性能的第一性原理研究
兰世宇^1，2，张凤^1，2，黄欣^1，2，杨志红^1，2，王允辉^1，2
（1. 南京邮电大学理学院信息物理研究中心，江苏 南京 210023；2. 江苏省新能源工程技术实验室，江苏 南京 210023）
摘要： 为了寻找理想的储氢媒介，基于密度泛函理论，研究了Li修饰的SiB 纳米材料的储氢性能。SiB的2×2×1超晶
胞表面最多可容纳8 个Li原子，其平均结合能为3.75 eV·Li^-1。以8Li修饰的SiB结构为基础，最多吸附了32个H₂分
子。此时储氢质量分数达到最大，为8.69%，平均吸附能为0.21 eV·H₂^-1。结果表明，在实际环境下，Li 修饰的SiB 是一
种很有应用前景的储氢介质。
关键词： Li修饰；SiB 材料；第一性原理计算；储氢
中图分类号： O647.3     文献标识码： A     文章编号： 2095-0802-(2021)07-0002-04
First Principle Study on Hydrogen Storage Performance of Li Modified SiB Nanomaterials
LAN Shiyu^1,2, ZHANG Feng^1,2, HUANG Xin^1,2, YANG Zhihong^1,2, WANG Yunhui^1,2
(1. Information Physics Research Center, School of Science, Nanjing University of Posts and Telecommunications, Nanjing
210023, Jiangsu, China; 2. New Energy Technology Engineering Laboratory of Jiangsu Province, Nanjing 210023, Jiangsu,
China)
Abstract: In order to find the ideal hydrogen storage medium, this paper studied the hydrogen storage performance of Li modified
SiB nanomaterials based on density functional theory. The surface of 2×2×1 cell of SiB can hold up to 8 Li atoms, and average
binding energy is 3.75 eV·Li^-1. Based on the structure of 8Li-modified SiB, 32 hydrogen molecules are adsorbed at most. At this
time, the hydrogen storage mass fraction reaches the maximum, which is 8.69 %, and the average adsorption energy is 0.21 eV·H₂^-1.
The results show that Li modified SiB is a promising hydrogen storage medium in the actual environment.

 Key words: Li modification; SiB material; first principle calculation; hydrogen storage