In Silico Tuning of the Pore Surface Functionality in Al-MOFs for Trace CH3I Capture

Xiaoyu Wu, Linjiang Chen*, Eric Jean Amigues, Ruiyao Wang, Zhongfu Pang, Lifeng Ding*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)


Aluminum (Al)-based metal-organic frameworks (MOFs) have been shown to have good stability toward γirradiation, making them promising candidates for durable adsorbents for capturing volatile radioactive nuclides. In this work, we studied a series of existing Al-MOFs to capture trace radioactive organic iodide (ROI) from a gas composition (100 ppm CH3I, 400 ppm CO2, 21% O2, and 78% N2) resembling the off-gas composition from reprocessing the used nuclear fuel using Grand canonical Monte Carlo (GCMC) simulations and density functional theory (DFT) calculations. Based on the results and understanding established from studying the existing Al-MOFs, we proceed by functionalizing the top-performing CAU-11 with different functional groups to propose better MOFs for ROI capture. Our study suggests that extraordinary ROI adsorption and separation capability could be realized by -SO3H functionalization in CAU-11. It was mainly owing to the joint effect of the enhanced pore surface polarity arising from -SO3H functionalization and the μ-OH group of CAU-11.

Original languageEnglish
Pages (from-to)18169-18177
Number of pages9
JournalACS Omega
Issue number28
Publication statusPublished - 20 Jul 2021

Cite this