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Please use this identifier to cite or link to this item: http://apo.ansto.gov.au/dspace/handle/10238/8958

Title: Using neutron powder diffraction and first-principles calculations to understand the working mechanisms of porous coordination polymer sorbents
Authors: Chevreau, H
Duyker, SG
Peterson, VK
Keywords: NEUTRON DIFFRACTION
POLYMERS
DENSITY
SORPTION
POROSITY
TOPOLOGY
Issue Date: 1-Jan-2015
Publisher: International Union of Crystallography
Citation: Chevreau, H., Duyker, S. G., & Peterson, V. K. (2015). Using neutron powder diffraction and first-principles calculations to understand the working mechanisms of porous coordination polymer sorbents. Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials, 71(6), 648-660. doi: http://dx.doi.org/10.1107/s2052520615022295
Abstract: Metal-organic frameworks (MOFs) are promising solid sorbents, showing gas selectivity and uptake capacities relevant to many important applications, notably in the energy sector. To improve and tailor the sorption properties of these materials for such applications, it is necessary to gain an understanding of their working mechanisms at the atomic and molecular scale. Specifically, it is important to understand how features such as framework porosity, topology, chemical functionality and flexibility underpin sorbent behaviour and performance. Such information is obtained through interrogation of structure-function relationships, with neutron powder diffraction (NPD) being a particularly powerful characterization tool. The combination of NPD with first-principles density functional theory (DFT) calculations enables a deep understanding of the sorption mechanisms, and the resulting insights can direct the future development of MOF sorbents. In this paper, experimental approaches and investigations of two example MOFs are summarized, which demonstrate the type of information and the understanding into their functional mechanisms that can be gained. Such information is critical to the strategic design of new materials with targeted gas-sorption properties. Copyright © International Union of Crystallography
URI: http://dx.doi.org/10.1107/s2052520615022295
http://apo.ansto.gov.au/dspace/handle/10238/8958
ISSN: 2052-5206
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