A zirconium metal-organic framework with an exceptionally high volumetric surface area. Academic Article uri icon


  • A zirconium metal-organic framework (MOF), PCN-111, has been synthesized by using an elongated ditopic carboxylate linker, 4,4'-(buta-1,3-diyne-1,4-diyl)dibenzoate. Single crystal X-ray diffraction characterization indicates that the noninterpenetrated microporous structure of PCN-111 is isoreticular to UIO MOFs with 12 connected Zr6O4(OH)4(CO2)12 clusters and a fcu topology. It was successfully activated through a solvent exchange with acetone followed by controlled evacuation and its gas sorption was reported. By using 77 K nitrogen adsorption isotherm and strictly applying three consistency criteria, the BET surface area for PCN-111 was calculated to be 4825 m2 g-1. Pore size distribution analysis suggests that the sizes of cavities contributing to nitrogen adsorption are predominately in the range of 15 to 20 , which are in good agreement with the two polyhedral cages (15.6 and 20.2 , respectively) in the single crystal X-ray solved structure. Owing to its relatively high crystal density (0.42 g cm-3), the volumetric surface area for PCN-111 was calculated to be 2026 m2 cm-3. The value is among the highest of all the reported ultrahigh surface area MOF materials. The exceptionally high microporosity of PCN-111 has also been validated by comparison with the simulated nitrogen adsorption isotherm derived from multipurpose simulation code MUSIC.

published proceedings

  • Dalton Trans

altmetric score

  • 0.5

author list (cited authors)

  • Stewart, L., Lu, W., Wei, Z., Ila, D., Padilla, C., & Zhou, H.

citation count

  • 13

complete list of authors

  • Stewart, Larissa||Lu, Weigang||Wei, Zhang-Wen||Ila, Daryush||Padilla, Carla||Zhou, Hong-Cai

publication date

  • January 2017