基于DFTB法的碳纳米管(CNT )储氢机理的探讨  

The Possibility of Hydrogen Storage on/in Carbon Nano-tube (CNT) Based on DFTB Analysis

作　　者：王仲民[1] 姚青荣[1] 

机构地区：[1]桂林电子工业学院信息材料科学与工程系,广西桂林541004

出　　处：《桂林电子工业学院学报》2005年第4期25-28,共4页Journal of Guilin Institute of Electronic Technology

摘　　要：碳纳米结构材料(C60,CNT)被认为是氢能的主要载体而备受关注,但近几年来的报道不尽一致。基于DFTB分析法,结合相关的研究成果,从氢与碳纳米结构的原子相互作用入手,探讨CNT储氢的可行性,并介绍了氢化的C60-H和CNT-H结构和电化学特性。理论分析表明,H2分子直接穿透碳结构网进入内部(C60笼,碳纳米管)的趋势受到来自碳纳米结构本身势垒的抑制,而通过转换极性,利用电化学的方式储存与释放氢气是可行的。Carbon nano-tube （CNT） have attracted the attention of the whole world since it was claimed to be the exclusive candidate carrier of hydrogen for the hydrogen vehicle. However ,reports on hydrogen uptake of the materials are quite controversial. In this review, based on DFTB（the density-functional based tightbinding method）, the interactions between hydrogen atom and microstructure of CNT have been introduced.A further discussion is about the structural and electronic properties of C60-H and CNT-H composite. It is shown that the permeation of molecular hydrogen （H2） through the carbon network of the C60 and CNT is strongly suppressed, and the formation of H-CNT by discharge of hydrogen ions as a possible basic step for an electrochemical-based hydrogen storage in CNT is discussed.

关 键 词：碳纳米管(CNT) 电化学储氢 DFTB 

分 类 号：TB34[一般工业技术—材料科学与工程] TB383