钙包覆硼富勒烯和纳米管作为优异的储氢材料。

Ca-coated boron fullerenes and nanotubes as superior hydrogen storage materials.

作者信息

Li Ming, Li Yafei, Zhou Zhen, Shen Panwen, Chen Zhongfang

机构信息

Institute of New Energy Material Chemistry, College of Chemistry, Nankai University, Tianjin 300071, PR China.

出版信息

Nano Lett. 2009 May;9(5):1944-8. doi: 10.1021/nl900116q.

DOI:10.1021/nl900116q

PMID:19341259

Abstract

A comprehensive study was performed on hydrogen adsorption and storage in Ca-coated boron fullerenes and nanotubes by means of density functional computations. Ca strongly binds to boron fullerene and nanotube surfaces due to charge transfer between Ca and the B substrate. Accordingly, Ca atoms do not cluster on the surface of the boron substrate, while transition metals (such as Ti and Sc) persist in clustering on the B(80) surface. B(80) fullerene coated with 12 Ca atoms can store up to 60 H(2) molecules with a binding energy of 0.12-0.40 eV/H(2), corresponding to a gravimetric density of 8.2 wt %, while the hydrogen storage capacity in a (9,0) B nanotube is 7.6 wt % with a binding energy of 0.10-0.30 eV/H(2). The Ca-coated boron fullerenes and nanotubes proposed in this work are favorable for reversible adsorption and desorption of hydrogen at ambient conditions.

摘要

通过密度泛函计算对钙包覆硼富勒烯和纳米管中的氢吸附和存储进行了全面研究。由于钙与硼基底之间的电荷转移，钙强烈地结合在硼富勒烯和纳米管表面。因此，钙原子不会在硼基底表面聚集，而过渡金属（如钛和钪）会持续聚集在B(80)表面。涂覆有12个钙原子的B(80)富勒烯可以存储多达60个H₂分子，结合能为0.12 - 0.40 eV/H₂，对应重量密度为8.2 wt%，而(9,0) B纳米管中的储氢容量为7.6 wt%，结合能为0.10 - 0.30 eV/H₂。这项工作中提出的钙包覆硼富勒烯和纳米管有利于在环境条件下实现氢的可逆吸附和解吸。