The role of heteroatoms in carbon nanotubes for hydrogen storage

被引：116
作者：
Sankaran, M. [1 ]
Viswanathan, B. [1 ]
机构：
[1] Indian Inst Technol, Dept Chem, Madras 600036, Tamil Nadu, India
来源：
CARBON | 2006年 / 44卷 / 13期
关键词：
carbon nanotubes; adsorption; absorption; gas storage; surface properties;
D O I：
10.1016/j.carbon.2006.03.025
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Carbon materials should have specific centers for hydrogen adsorption/absorption. The Universal Force Field and Density Functional Theory have been used to find the role of heteroatom substitution in carbon nanotubes as an activator. The effect of various heteroatoms like nitrogen, phosphorus, sulphur and boron for hydrogen activation and their geometrical positions has been identified for easy hydrogenation. This will be one of the possible centers where hydrogen adsorption/absorption is initiated. (c) 2006 Elsevier Ltd. All rights reserved.
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收藏
页码：2816 / 2821
页数：6
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