• 연구
  • 연구성과



Tuning Metal–Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO2 Affinity by Metal Substitution

Joonho Park, Heejin Kim, Sang Soo Han, and Yousung Jung


Reducing anthropogenic carbon emission is a problem that requires immediate attention. Metal–organic frameworks (MOFs) have emerged as a promising new materials platform for carbon capture, of which Mg-MOF-74 offers chemospecific affinity toward CO2 because of the open Mg sites. Here we tune the binding affinity of CO2 for M-MOF-74 by metal substitution (M = Mg, Ca, and the first transition metal elements) and show that Ti- and V-MOF-74 can have an enhanced affinity compared to Mg-MOF-74 by 6–9 kJ/mol. Electronic structure calculations suggest that the origin of the major affinity trend is the local electric field effect of the open metal site that stabilizes CO2, but forward donation from the lone-pair electrons of CO2 to the empty d-levels of transition metals as in a weak coordination bond makes Ti and V have an even higher binding strength than Mg, Ca, and Sc.

Keywords: carbon capture and sequestration; CO2 physisorption; MOF-74; CO2 binding nature; forward donation; PBE+D2

For further details: http://pubs.acs.org/doi/abs/10.1021/jz300047n


  1. [SCIENTIFIC REPORTS] 이정용 (2013) "Plasmonic Forward Scattering Effect in Organic Solar Cells: A Powerful Optical Engineering Method"

    Read More
  2. [Microscopy] Osamu Terasaki (2013) "A review of fine structures of nanoporous materials as evidenced by microscopic methods"

    Read More
  3. [Science] 최장욱, William A. Goddard, and J. Fraser Stoddart (2013) "A Radically Configurable Six-State Compound"

    Read More
  4. [Nature Communications] Cafer T. Yavuz & Ali Coskun (2013) "Unprecedented high-temperature CO2 selectivity in N2-phobic nanoporous covalent organic polymers"

    Read More
  5. [Science] Osamu Terasaki (2012) "Synthesis of Self-Pillared Zeolite Nanosheets by Repetitive Branching"

    Read More
  6. [Nature] Keiichi Miyasaka & Osamu Terasaki (2012) Dodecagonal tiling in mesoporous silica

    Read More
  7. [JACS] 최장욱 & 정유성 (2012) "Site-Specific Transition Metal Occupation in Multicomponent Pyrophosphate for Improved Electrochemical and Thermal Properties in Lithium Battery Cathodes:

    Read More
  8. [Chem Mater] 김희진 & 정유성 (2012) "Ab Initio Study of the Sodium Intercalation and Intermediate Phases in Na0.44MnO2 for Sodium-Ion Battery"

    Read More
  9. [JPC Lett] Tod Pascal, William Goddard, & 정유성 (2012) "Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic"

    Read More
  10. [JPC Lett] 박준호 & 정유성 (2012) "Tuning Metal–Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO2 Affinity by Metal Substitution"

    Read More
Board Pagination Prev 1 2 3 4 5 6 7 Next
/ 7