Research Commons
      • Browse 
        • Communities & Collections
        • Titles
        • Authors
        • By Issue Date
        • Subjects
        • Types
        • Series
      • Help 
        • About
        • Collection Policy
        • OA Mandate Guidelines
        • Guidelines FAQ
        • Contact Us
      • My Account 
        • Sign In
        • Register
      View Item 
      •   Research Commons
      • University of Waikato Research
      • Science and Engineering
      • Science and Engineering Papers
      • View Item
      •   Research Commons
      • University of Waikato Research
      • Science and Engineering
      • Science and Engineering Papers
      • View Item
      JavaScript is disabled for your browser. Some features of this site may not work without it.

      A combined experimental and quantum chemical study of CO₂ adsorption in the metal–organic framework CPO-27 with different metals

      Yu, Decai; Yazaydin, A. Ozgur; Lane, Joseph R.; Dietzel, Pascal D. C.; Snurr, Randall Q.
      DOI
       10.1039/c3sc51319j
      Link
       pubs.rsc.org
      Find in your library  
      Citation
      Export citation
      Yu, D., Yazaydin, A. O., Lane, J. R., Dietzel, P. D. C., & Snurr, R. Q. (2013). A combined experimental and quantum chemical study of CO₂ adsorption in the metal–organic framework CPO-27 with different metals. Chemical Science, 4(9), 3544.
      Permanent Research Commons link: https://hdl.handle.net/10289/8161
      Abstract
      A first principles study of CO₂ adsorption is presented for a group of metal–organic frameworks (MOFs) known as CPO-27-M, where M = Mg, Mn, Fe, Co, Ni, Cu, and Zn. These materials consist of one-dimensional channels with a high concentration of open metal sites and have been identified as among the most promising MOFs for CO₂ capture. In addition, extensive, high-pressure, experimental adsorption results are reported for CO₂, CH₄, and N₂ at temperatures ranging from 278 K to 473 K. Isosteric heats of adsorption were calculated from the variable-temperature isotherms. The binding energies of CO₂ calculated using an MP2-based QM/MM method are in good agreement with those obtained from experiments. The relative CO₂ binding strengths for the different transition metals can be explained by the relative strength of electrostatic interactions caused by the effective charge of the metal atom in the direction of the open metal site induced by incomplete screening of 3d electrons. The Mn, Fe, Co, Ni, and Cu versions of CPO-27 are predicted to be anti-ferromagnetic in their ground states. Selectivities for CO₂ over CH4 or N₂ were calculated from the experimental isotherms using ideal adsorbed solution theory.
      Date
      2013
      Type
      Journal Article
      Publisher
      The Royal Society of Chemistry
      Collections
      • Science and Engineering Papers [3124]
      Show full item record  

      Usage

       
       
       

      Usage Statistics

      For this itemFor all of Research Commons

      The University of Waikato - Te Whare Wānanga o WaikatoFeedback and RequestsCopyright and Legal Statement