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Data from: Interpenetrated zirconium-organic frameworks: small cavities versus functionalization for co2 capture

RMIT University, Australia
Dr Ravichandar Babarao (Associated with, Aggregated by)
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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=https://figshare.com/articles/Interpenetrated_Zirconium_Organic_Frameworks_Small_Cavities_versus_Functionalization_for_CO_sub_2_sub_Capture/3426392&rft.title=Data from: Interpenetrated zirconium-organic frameworks: small cavities versus functionalization for co2 capture&rft.identifier=2cba1ebcf536f351bf3c44fb8fc48c8f&rft.publisher=RMIT University, Australia&rft.description=Attached file provides supplementary data for linked article. Porous interpenetrated zirconium organic frameworks (PIZOFs) with various functional groups are explored for CO2 capture using molecular simulation and experiment. Functionalization enhances the CO2 uptake and selectivity over other gases, but small cavities play an even more important role. Particularly at low pressures, small cavities enhance the CO2 adsorption density nearly 5 times greater than the functionalization. PIZOF-2 outperforms the other PIZOF structures for CO2 separation from methane and nitrogen (related to raw natural gas and postcombustion of coal mixtures) due to the combination of small cavities around 5 A in diameter and functionalized linkers with methoxy groups attached to the central ligand. The small cavities within the interpenetrated structures are crucial for achieving high selectivities, especially for cavities surrounded by a combination of 6 benzene rings, 2 metal clusters, and 4 methoxy groups that offer a tight overlapping potential energy field, ideal for catching CO2.&rft.creator=Dr Ravichandar Babarao&rft.date=2018&rft.relation=http://dx.doi.org/10.1021/acs.jpcc.6b01484&rft_rights=Further information about rights and usage of ACS publications and supplementary data can be found here: http://pubs.acs.org/page/copyright/permissions.html. &rft_rights=CC BY-NC: Attribution-Noncommercial 3.0 AU http://creativecommons.org/licenses/by-nc/3.0/au&rft_subject=Carbon dioxide capture&rft_subject=Monte Carlo simulation&rft_subject=Gas mixtures&rft_subject=Molecular simulation &rft_subject=Surface area &rft_subject=Adsorption &rft_subject=Dynamics &rft_subject=Silicalite &rft_subject=Condensed Matter Modelling and Density Functional Theory&rft_subject=PHYSICAL SCIENCES&rft_subject=CONDENSED MATTER PHYSICS&rft.type=dataset&rft.language=English Access the data
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Further information about rights and usage of ACS publications and supplementary data can be found here: http://pubs.acs.org/page/copyright/permissions.html.

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Attached file provides supplementary data for linked article. Porous interpenetrated zirconium organic frameworks (PIZOFs) with various functional groups are explored for CO2 capture using molecular simulation and experiment. Functionalization enhances the CO2 uptake and selectivity over other gases, but small cavities play an even more important role. Particularly at low pressures, small cavities enhance the CO2 adsorption density nearly 5 times greater than the functionalization. PIZOF-2 outperforms the other PIZOF structures for CO2 separation from methane and nitrogen (related to raw natural gas and postcombustion of coal mixtures) due to the combination of small cavities around 5 A in diameter and functionalized linkers with methoxy groups attached to the central ligand. The small cavities within the interpenetrated structures are crucial for achieving high selectivities, especially for cavities surrounded by a combination of 6 benzene rings, 2 metal clusters, and 4 methoxy groups that offer a tight overlapping potential energy field, ideal for "catching" CO2.

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Adsorption | Condensed Matter Physics | Carbon dioxide capture | Condensed Matter Modelling and Density Functional Theory | Dynamics | Gas mixtures | Molecular simulation | Monte Carlo simulation | Physical Sciences | Silicalite | Surface area |

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  • Local : 2cba1ebcf536f351bf3c44fb8fc48c8f
ACN 633 798 857