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Improving hydrogen storage properties of covalent organic frameworks by substitutional doping
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2010 (English)In: International journal of hydrogen energy, ISSN 0360-3199, Vol. 35, no 1, 266-271 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2010. Vol. 35, no 1, 266-271 p.
Keyword [en]
Adsorption, Doping, First-principles, h-2 storage, electronic-structure, gas-adsorption, capacity, binding, mofs, ti, saturation, simulation, nanotubes
National Category
Physical Chemistry Atom and Molecular Physics and Optics
URN: urn:nbn:se:kth:diva-19164DOI: 10.1016/j.ijhydene.2009.10.061ISI: 000274079200033ScopusID: 2-s2.0-73049102971OAI: diva2:337211
QC 20110124Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-01-31Bibliographically approved

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Johansson, Börje
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