Coordinated Water as New Binding Sites for the Separation of Light Hydrocarbons in Metal–Organic Frameworks with Open Metal Sites
Source abstract
Abstract
Metal–organic frameworks with open metal sites are promising materials for gas separations. Particularly, the M2(dobdc) (dobdc4– = 2,5-dioxidobenzenedicarboxylate, M2+ = Co2+, Mn2+, Fe2+, ...) framework has been the Drosophila of this research field and has delivered groundbreaking results in terms of sorption selectivity. However, many studies focus on perfect two-component mixtures and use theoretical models, e.g., the ideal adsorbed solution theory, to calculate selectivities. Within this work, we shed light on the comparability of these selectivities with values obtained from propane/propene multicomponent measurements on the prototypical Co2(dobdc) framework, and we study the impact of impurities like water on the selectivity. Despite the expected capacity loss, the presence of water does not necessarily lead to a decreased selectivity. Density functional theory calculations of the binding energies prove that the water molecules adsorbed to the metal centers introduce new binding sites for the adsorbates.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Metal-Organic Frameworks: Synthesis and Applications · Crystallography and molecular interactions · X-ray Diffraction in Crystallography
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Inorganic and Metal−Organic Chemistry, Technical University of Munich, Lichtenbergstrasse 4, 85748 Garching, Germany
Inorganic Chemistry II, Ruhr-University Bochum, Universitätsstrasse 150, 44801 Bochum, Germany
Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Sapporo 001-0021, Japan
Institute for Catalysis, Hokkaido University, Sapporo 001-0020, Japan
Elements Strategy Initiative for Catalysis and Batteries, Kyoto University, Katsura, Kyoto 615-8520, Japan
Research Institute for Electronic Science, Hokkaido University, Sapporo 001-0020, Japan
Faculty of Environmental Earth Science, Hokkaido University, Sapporo 060-0810, Japan
Funding
Hokkaido University · Deutscher Akademischer Austauschdienst · Ministry of Education, Culture, Sports, Science and Technology · Deutsche Forschungsgemeinschaft · Japan Society for the Promotion of Science
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