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Molecular Modelling of the H-2-Adsorptive Properties of Tetrazolate-Based Metal-Organic Frameworks: From the Cluster Approach to Periodic Simulations
Stockholm University, Faculty of Science, Department of Organic Chemistry.ORCID iD: 0000-0002-6442-9231
Number of Authors: 42018 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 19, no 11, p. 1349-1357Article in journal (Refereed) Published
Abstract [en]

Hydrogen has been proposed as a long-term non-fossil fuel to be used in a future ideal carbon-neutral energetic economy. However, its low volumetric energy density hinders its storage and transportation. Metal-organic frameworks (MOFs) represent very promising materials for this purpose due to their very extended surface areas. Azolates, in particular tetrazolates, are - together with carboxylate functionalities - very common organic linkers connecting metallic secondary building units in MOFs. This study addresses, from a theoretical perspective, the H-2 adsorptive properties of tetrazolate linkers at the molecular level, following a size-progressive approach. Specifically, we have investigated how the physisorption energies and geometries are affected when changing the environment of the linker by considering the azolates in the gas phase, immersed in a finite cluster, or being part of an infinite extended crystal material. Furthermore, we also study the H-2 adsorptive capacity of these linkers within the cluster model.

Place, publisher, year, edition, pages
2018. Vol. 19, no 11, p. 1349-1357
Keywords [en]
carbon-neutral cycle, cluster approach, hydrogen, metal organic frameworks, physisorption
National Category
Chemical Sciences Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-157656DOI: 10.1002/cphc.201800077ISI: 000434270800008PubMedID: 29537113OAI: oai:DiVA.org:su-157656DiVA, id: diva2:1223441
Available from: 2018-06-25 Created: 2018-06-25 Last updated: 2018-06-25Bibliographically approved

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