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
仝小刚 1马维红 1薛玉峰 1李伟1
作者信息
- 1. 陇南师范高等专科学校,陇南 742500
- 折叠
摘要
氢的物理和化学吸附是氢存储的基本形式,而H2分子的解离能垒是决定可逆储氢动力学性能的重要因素.纳米团簇是研究材料储氢性能的重要物质层次,研究氢与Na-Al团簇的相互作用性质能够了解纳米尺度的Na-Al氢化物的储氢性能.本文利用密度泛函理论,计算研究了 H2分子在较小的合金团簇Na2Al6上的吸附与解离性能.结果表明H2分子在Na2Al6团簇上是弱的物理吸附,但很容易发生解离.氢分子的解离能垒很低,解离可以在环境温度下发生,纳米结构的Na2Al6团簇具有良好的化学储氢性能.
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引用本文复制引用
基金项目
甘肃省高等学校教师创新基金(2023B-417)
出版年
2024
国家科技期刊平台
NSTL
万方数据