Li原子修饰一维六角硼烯链团簇的结构及储氢性能研究  

THE STRUCTURES AND HYDROGEN STORAGE PROPERTIES OF LiATOMS DECORATED ONE DIMENSIONAL HEXAGONAL BORENECHAIN CLUSTERS

作　　者：吴永波 甘雅玲 陈施婷 陈银坤 阮文[1] WU Yong-Bo;GAN Ya-Ling;CHEN Shi-Ting;CHEN Yin-Kun;RUAN Wen(School of Mathematics and Physics,Jinggangshan University,Ji’an,Jiangxi 343009,China)

机构地区：[1]井冈山大学数理学院,江西吉安343009

出　　处：《井冈山大学学报（自然科学版）》2020年第2期1-7,共7页Journal of Jinggangshan University (Natural Science)

基　　金：国家自然科学基金项目(11364023);江西省自然科学基金项目(20171BAB201020);江西省教育厅科技计划项目(GJJ160737);井冈山大学第七批校级大学生创新创业训练项目(24)。

摘　　要：采用密度泛函理论(DFT)方法研究Li原子修饰一维六角硼烯链团簇的结构及其储氢性能。结果表明,氢分子能在Li原子修饰一维六角硼烯链团簇表面吸附,每个Li原子周围可以有效吸附两个H2,几何结构和电子性质的稳定性及合适的吸氢条件表明Li原子修饰一维六角硼烯链团簇材料在常温常压条件下可以作为有效储氢媒介。The structures and hydrogen storage properties of Li atoms decorated one dimensional hexagonalborene chain clustersare studied by using the density functional theory(DFT)method.The results show that the hydrogen molecules can be adsorbed on the Li atoms decorated one dimensional hexagonalborene chain clusters.Every Li atom can adsorb two hydrogen molecules availably.The stability of geometric and electronic structures and suitable hydrogen absorption properties show that the Li atoms decorated one dimensional hexagonal borene chain cluster has the potential to become effective hydrogen storage medium under normal temperature and pressure conditions.

关 键 词：Li原子修饰一维六角硼烯链团簇 密度泛函理论(DFT) 吸附能 储氢 

分 类 号：O641[理学—物理化学] O561[理学—化学]