Assessment of MOF's Quality: Quantifying Defect Content in Crystalline Porous Materials

Nadeen Al-Janabi; Xiaolei Fan; Flor R. Siperstein

doi:10.1021/acs.jpclett.6b00297

Assessment of MOF's Quality: Quantifying Defect Content in Crystalline Porous Materials

Nadeen Al-Janabi, Xiaolei Fan, Flor R. Siperstein

Research output: Journal Publication › Article › peer-review

18 Citations (Scopus)

Abstract

A quantitative method for assessment of defects in metal-organic framework (MOF) is presented based on isotherms calculated using Grand Canonical Monte Carlo (GCMC) simulations. Defects in MOF structures generated during the synthesis and sample preparation can lead to large variations in experimentally measured adsorption isotherms but are difficult to quantify. We use as a case study CO₂ adsorption on Cu₃(BTC)₂ MOF (BTC = benzene-1,3,5-tricarboxylic acid) to show that different samples reported in the literature have various proportions of principal pores blocked or side pores blocked, resulting in isotherms with different capacity and affinity toward CO₂. The approach presented is easily generalized to other materials, showing that simulation results combined with experimentally measured gas adsorption isotherms can be used to quantitatively identify key defective features of the material.

Original language	English
Pages (from-to)	1490-1494
Number of pages	5
Journal	Journal of Physical Chemistry Letters
Volume	7
Issue number	8
DOIs	https://doi.org/10.1021/acs.jpclett.6b00297
Publication status	Published - 5 May 2016
Externally published	Yes

ASJC Scopus subject areas

General Materials Science
Physical and Theoretical Chemistry

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title = "Assessment of MOF's Quality: Quantifying Defect Content in Crystalline Porous Materials",

abstract = "A quantitative method for assessment of defects in metal-organic framework (MOF) is presented based on isotherms calculated using Grand Canonical Monte Carlo (GCMC) simulations. Defects in MOF structures generated during the synthesis and sample preparation can lead to large variations in experimentally measured adsorption isotherms but are difficult to quantify. We use as a case study CO2 adsorption on Cu3(BTC)2 MOF (BTC = benzene-1,3,5-tricarboxylic acid) to show that different samples reported in the literature have various proportions of principal pores blocked or side pores blocked, resulting in isotherms with different capacity and affinity toward CO2. The approach presented is easily generalized to other materials, showing that simulation results combined with experimentally measured gas adsorption isotherms can be used to quantitatively identify key defective features of the material.",

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T1 - Assessment of MOF's Quality

T2 - Quantifying Defect Content in Crystalline Porous Materials

AU - Al-Janabi, Nadeen

AU - Fan, Xiaolei

AU - Siperstein, Flor R.

PY - 2016/5/5

Y1 - 2016/5/5

N2 - A quantitative method for assessment of defects in metal-organic framework (MOF) is presented based on isotherms calculated using Grand Canonical Monte Carlo (GCMC) simulations. Defects in MOF structures generated during the synthesis and sample preparation can lead to large variations in experimentally measured adsorption isotherms but are difficult to quantify. We use as a case study CO2 adsorption on Cu3(BTC)2 MOF (BTC = benzene-1,3,5-tricarboxylic acid) to show that different samples reported in the literature have various proportions of principal pores blocked or side pores blocked, resulting in isotherms with different capacity and affinity toward CO2. The approach presented is easily generalized to other materials, showing that simulation results combined with experimentally measured gas adsorption isotherms can be used to quantitatively identify key defective features of the material.

AB - A quantitative method for assessment of defects in metal-organic framework (MOF) is presented based on isotherms calculated using Grand Canonical Monte Carlo (GCMC) simulations. Defects in MOF structures generated during the synthesis and sample preparation can lead to large variations in experimentally measured adsorption isotherms but are difficult to quantify. We use as a case study CO2 adsorption on Cu3(BTC)2 MOF (BTC = benzene-1,3,5-tricarboxylic acid) to show that different samples reported in the literature have various proportions of principal pores blocked or side pores blocked, resulting in isotherms with different capacity and affinity toward CO2. The approach presented is easily generalized to other materials, showing that simulation results combined with experimentally measured gas adsorption isotherms can be used to quantitatively identify key defective features of the material.

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Assessment of MOF's Quality: Quantifying Defect Content in Crystalline Porous Materials

Abstract

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