第一性原理研究锂修饰的类石墨烯碳氮纳米结构的储氢性能  

First-principles Study of Hydrogen Storage on Li-decorated Graphene-like Carbon Nitride Nanostructures

作　　者：王玉仓[1,2] 王雪青[1] 王三军[1,3] 叶淑英[1,3] 

机构地区：[1]郑州大学 物理工程学院河南省量子功能材料国际联合实验室,河南郑州450001 [2]南阳医学高等专科学校医学技术系,河南南阳473000 [3]河南教育学院物理系,河南郑州450046

出　　处：《郑州大学学报（理学版）》2013年第3期63-67,共5页Journal of Zhengzhou University:Natural Science Edition

基　　金：河南省自然科学基金资助项目,编号112300410149

摘　　要：利用基于密度泛函理论的第一性原理方法,研究了锂修饰的类石墨烯碳氮纳米结构的储氢性能.结果表明该体系是一种理想的储氢材料,锂原子通过向衬底转移电荷而带正电,通过静电场的极化作用,每个锂原子可以吸附3个氢分子,其储氢的质量比可达11.5 wt%.氢分子的平均吸附能比较理想,可以实现在室温下可逆的储氢和放氢.Using first-principle method based on density functional theory, the hydrogen storage proper- ties of Li-decorated graphene-like carbon nitride （g-CN） nanostructures were studied. The results showed that Li-decorated g-CN could be used as a promising system for hydrogen storage. It was demonstrated that the Li atoms became positively charged through charge transferring to g-CN and each Li atom could adsorb three hydrogen molecules via the polarization mechanism. The storage capacity of H2 could reach up to 11.5 wt% with appropriate adsorption energy which was acceptable for reversible Hz adsorption/de- sorption near the room temperature.

关 键 词：储氢 吸附能 纳米结构 

分 类 号：O485[理学—固体物理]