Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 35, Issue 1, Pages 266-271Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2009.10.061
Keywords
Adsorption; Doping; First-principles
Categories
Funding
- National Natural Science Foundation of China [10774019, 2083309, 50671098, U0734005]
- Program for New Century Excellent Talents in University of China [NCET06-0281]
- National Basic Research Program (973 program) of China [2010CB631303]
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We proposed a possible way of promoting the binding of H-2 molecules on covalent organic frameworks crystals via substituting the bridge C2O2B 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.
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