原子与分子物理学报2024，Vol.41Issue(6)：46-51,6.DOI:10.19855/j.1000-0364.2024.062001
氢分子在Na2Al6团簇上的吸附和解离性能
Adsorption and dissociation properties of molecular hydrogen on Na2Al6 cluster
摘要
Abstract
The physical and chemical adsorptions of hydrogen are the basic forms for hydrogen storage,and the dissociation energy barrier of H2 molecules is an important factor determining the kinetic performance of reversible hydrogen storage.Nanoclusters are important scale for studying the hydrogen-storage properties of materials.Studying interaction properties between hydrogen and Na-Al clusters can understand the hydrogen-storage properties of Na-Al hydrides at nano scale.In this paper,the adsorption and dissociation properties of H2 mole-cules on the small alloy cluster Na2Al6 are studied by density functional theory.The results show that the physical adsorption of H2 molecule on Na2Al6 cluster is very weak,but it can be dissociated easily.The dissociation ener-gy barrier of hydrogen molecule is very low,and the dissociation can occur at moderate temperature.The nano-structured Na2Al6 clusters have good chemical hydrogen-storage properties.关键词
密度泛函理论/Na2Al6团簇/储氢性能/解离能垒Key words
Density functional theory/Na2Al6 cluster/Hydrogen storage property/Dissociation energy barrier分类
数理科学引用本文复制引用
仝小刚,马维红,薛玉峰,李伟..氢分子在Na2Al6团簇上的吸附和解离性能[J].原子与分子物理学报,2024,41(6):46-51,6.基金项目
甘肃省高等学校教师创新基金(2023B-417) （2023B-417）
