Improving hydrogen storage properties of covalent organic frameworks by substitutional doping
2010 (English)In: International journal of hydrogen energy, ISSN 0360-3199, Vol. 35, no 1, 266-271 p.Article in journal (Refereed) Published
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.
Adsorption, Doping, First-principles, h-2 storage, electronic-structure, gas-adsorption, capacity, binding, mofs, ti, saturation, simulation, nanotubes
Physical Chemistry Atom and Molecular Physics and Optics
IdentifiersURN: urn:nbn:se:kth:diva-19164DOI: 10.1016/j.ijhydene.2009.10.061ISI: 000274079200033ScopusID: 2-s2.0-73049102971OAI: oai:DiVA.org:kth-19164DiVA: diva2:337211
QC 201101242010-08-052010-08-052011-01-31Bibliographically approved