computational study of CO 2 adsorption in the sodalite-type M-BTT ( M 1⁄4 Cr , Mn , Fe , Cu ) metal – organic frameworks featuring open metal sites †

Institute of Chemical Sciences and Engin Lausanne (EPFL), CH-1051 Sion, Switzerl +41 216958243 Department of Chemical and Biomolecula Berkeley, California, 94720, USA Department of Chemistry, University of Cal Department of Chemistry and Biochemi Delaware 19716, USA National Institute of Standards and Tec Gaithersburg, Maryland, 20899, USA Canadian Neutron Beam Centre, Nati Laboratories, Chalk River, Ontario K0J 1P0, Department of Chemistry, University of S 57069, USA Division of Materials Sciences, Lawrence California, 94720, USA Department of Chemical Engineering, Uni 19716, USA † Electronic supplementary information (ES crystallographic information, additional gu from DFT simulations. The rened str 1582001–1582011. For ESI and crystallog format see DOI: 10.1039/c8sc00971f ‡ These authors have contributed equally Cite this: Chem. Sci., 2018, 9, 4579