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인용수 2
·2025
Postsynthetic Triazolate Functionalization of Ni<sub>2</sub>Cl<sub>2</sub>BTDD: Creation of Supplementary CO<sub>2</sub> Adsorption Sites and Exceptional CO<sub>2</sub> Selectivity
Hyun Seok Kim, Hongryeol Yun, C. G. Kim, Namju Kim, Yong Yang, Sang‐Im Yoo, Dohyun Moon, Dong‐Won Kim, Chang Seop Hong
IF 15.6Journal of the American Chemical Society
초록

Postsynthetic modification (PSM) offers a versatile approach to tune metal-organic frameworks (MOFs) by introducing functional groups or exchanging bridging ligands while preserving open metal sites (OMSs). Nevertheless, generating additional adsorption sites via PSM remains challenging. Herein, we report a new PSM strategy that creates supplementary sorption sites within a robust MOF framework. We synthesized triazolate-exchanged Ni<sub>2</sub>(triazolates)<i><sub>x</sub></i>Cl<sub>2-<i>x</i></sub>BTDD (BTDD = bis(1H-1,2,3-triazolo[4,5-<i>b</i>],[4',5'-i])dibenzo[1,4]dioxin), where bridging chlorides in the parent Ni<sub>2</sub>Cl<sub>2</sub>BTDD were successfully replaced with triazolate ligands. Rietveld refinement of synchrotron X-ray diffraction confirmed that triazolates bridge adjacent Ni(II) centers through 1,2-nitrogen atoms without obstructing the OMSs. This structural modification substantially enhanced CO<sub>2</sub> adsorption owing to newly formed binding sites and cooperative interactions between triazolate moieties and BTDDs. Among the modified frameworks, Ni_dmtz incorporating 3,5-dimethyl-1,2,4-triazolate (dmtz) showed a remarkable improvement: CO<sub>2</sub> uptake increased 5.2-fold at 0.15 bar and 2.6-fold at 1 bar compared to the parent framework, while also displaying enhanced stability under humid conditions. Notably, the Ideal Adsorbed Solution Theory (IAST) selectivity for CO<sub>2</sub>/N<sub>2</sub> (15/85 v/v) reached 456,000, significantly surpassing most reported MOFs. Grand Canonical Monte Carlo simulations revealed the presence of a third adsorption site in Ni_dmtz, where CO<sub>2</sub> interacts with the methyl-substituted triazolate in addition to conventional ligand pocket sites. This study highlights a simple yet effective PSM approach to design multifunctional sorbents and provides valuable insights into the rational development of MOFs for efficient CO<sub>2</sub> capture.

키워드
SelectivityAdsorptionSurface modificationBridging (networking)Ligand (biochemistry)SynchrotronSelective adsorption
타입
article
IF / 인용수
15.6 / 2
게재 연도
2025