氢分子在Na_(2)Al_(6)团簇上的吸附和解离性能  

Adsorption and dissociation properties of molecular hydrogen on Na_(2) Al_(6) cluster

作　　者：仝小刚[1] 马维红 薛玉峰[1] 李伟[1] TONG Xiao-Gang;MA Wei-Hong;XUE Yu-Feng;LI Wei(Longnan Teachers College,Longnan 742500,China)

机构地区：[1]陇南师范高等专科学校,陇南742500

出　　处：《原子与分子物理学报》2024年第6期46-51,共6页Journal of Atomic and Molecular Physics

基　　金：甘肃省高等学校教师创新基金(2023B-417)。

摘　　要：氢的物理和化学吸附是氢存储的基本形式,而H_(2)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H_(2)分子在较小的合金团簇Na_(2)Al_(6)上的吸附与解离性能.结果表明H_(2)分子在Na_(2)Al_(6)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Na_(2)Al_(6)团簇具有良好的化学储氢性能.The physical and chemical adsorptions of hydrogen are the basic forms for hydrogen storage, and the dissociation energy barrier of H_(2) 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 H_(2) molecules on the small alloy cluster Na_(2) Al_(6) are studied by density functional theory. The results show that the physical adsorption of H_(2) molecule on Na_(2) Al_(6) cluster is very weak, but it can be dissociated easily. The dissociation energy barrier of hydrogen molecule is very low, and the dissociation can occur at moderate temperature. The nanostructured Na_(2) Al_(6) clusters have good chemical hydrogen-storage properties.

关 键 词：密度泛函理论 Na_(2)Al_(6)团簇 储氢性能 解离能垒 

分 类 号：O562[理学—原子与分子物理]