Porous materials with pre-designed single-molecule traps for CO selective adsorption. Academic Article uri icon


  • Despite tremendous efforts, precise control in the synthesis of porous materials with pre-designed pore properties for desired applications remains challenging. Newly emerged porous metal-organic materials, such as metal-organic polyhedra and metal-organic frameworks, are amenable to design and property tuning, enabling precise control of functionality by accurate design of structures at the molecular level. Here we propose and validate, both experimentally and computationally, a precisely designed cavity, termed a 'single-molecule trap', with the desired size and properties suitable for trapping target CO(2) molecules. Such a single-molecule trap can strengthen CO(2)-host interactions without evoking chemical bonding, thus showing potential for CO(2) capture. Molecular single-molecule traps in the form of metal-organic polyhedra are designed, synthesised and tested for selective adsorption of CO(2) over N(2) and CH(4), demonstrating the trapping effect. Building these pre-designed single-molecule traps into extended frameworks yields metal-organic frameworks with efficient mass transfer, whereas the CO(2) selective adsorption nature of single-molecule traps is preserved.

published proceedings

  • Nat Commun

author list (cited authors)

  • Li, J., Yu, J., Lu, W., Sun, L., Sculley, J., Balbuena, P. B., & Zhou, H.

citation count

  • 440

complete list of authors

  • Li, Jian-Rong||Yu, Jiamei||Lu, Weigang||Sun, Lin-Bing||Sculley, Julian||Balbuena, Perla B||Zhou, Hong-Cai

publication date

  • March 2013