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

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

Research output: Journal PublicationArticlepeer-review

13 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 languageEnglish
Pages (from-to)1490-1494
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume7
Issue number8
DOIs
Publication statusPublished - 5 May 2016
Externally publishedYes

ASJC Scopus subject areas

  • Materials Science (all)
  • Physical and Theoretical Chemistry

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