Solvent-derived defects suppress adsorption in MOF-74

Yao Fu, Yifeng Yao, Alexander C. Forse, Jianhua Li, Kenji Mochizuki, Jeffrey R. Long, Jeffrey A. Reimer, Gaël Paëpe and Xueqian Kong ()
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Yao Fu: Zhejiang University
Yifeng Yao: Zhejiang University
Alexander C. Forse: University of California
Jianhua Li: Zhejiang University
Kenji Mochizuki: Zhejiang University
Jeffrey R. Long: University of California
Jeffrey A. Reimer: University of California
Gaël Paëpe: Univ. Grenoble Alpes, CEA, IRIG-MEM
Xueqian Kong: Zhejiang University

Nature Communications, 2023, vol. 14, issue 1, 1-9

Abstract: Abstract Defects in metal-organic frameworks (MOFs) have great impact on their nano-scale structure and physiochemical properties. However, isolated defects are easily concealed when the frameworks are interrogated by typical characterization methods. In this work, we unveil the presence of solvent-derived formate defects in MOF-74, an important class of MOFs with open metal sites. With multi-dimensional solid-state nuclear magnetic resonance (NMR) investigations, we uncover the ligand substitution role of formate and its chemical origin from decomposed N,N-dimethylformamide (DMF) solvent. The placement and coordination structure of formate defects are determined by 13C NMR and density functional theory (DFT) calculations. The extra metal-oxygen bonds with formates partially eliminate open metal sites and lead to a quantitative decrease of N2 and CO2 adsorption with respect to the defect concentration. In-situ NMR analysis and molecular simulations of CO2 dynamics elaborate the adsorption mechanisms in defective MOF-74. Our study establishes comprehensive strategies to search, elucidate and manipulate defects in MOFs.

Date: 2023
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DOI: 10.1038/s41467-023-38155-8

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