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论文类型： 期刊论文

发表时间： 2010-01-01

发表刊物： INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

收录刊物： SCIE、EI

卷号： 35

期号： 1

页面范围： 266-271

ISSN号： 0360-3199

关键字： Adsorption; Doping; First-principles

摘要： We proposed a possible way of promoting the binding of H(2) molecules on covalent organic frameworks crystals via substituting the bridge C(2)O(2)B rings with different metal-participated rings, which can naturally avoid the clustering of metal atoms. First-principles calculations on both crystalline phase and molecular fragments show that the H(2) binding energy can be enhanced by a factor of four with regard to the undoped crystal, i.e. reaching about 10 kJ/mol. Grand canonical Monte Carlo simulations further confirm that such substitutional doping would improve the room temperature hydrogen storage capacity by a factor of two to three. (C) 2009 Professor T. Nejat Veziroglu. Published by Elsevier Ltd. All rights reserved.