Electrical Regulation of CO2Adsorption in the Metal-Organic Framework MIL-53

Kaifei Chen, Ranjeet Singh, Jining Guo, Yalou Guo, Ali Zavabeti, Qinfen Gu, Randall Q. Snurr, Paul A. Webley, Gang Kevin Li*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

Active regulation of pore accessibility in microporous materials by external stimuli has aroused great attention in recent years. Here, we show the first experimental proof that guest adsorption in a dielectric microporous material can be regulated by a moderate external E-field below the gas breakdown voltage. CO2 adsorption capacity in MIL-53 (Al) was significantly reduced, whereas that of NH2-MIL-53 (Al) changed insignificantly under a direct current E-field gradient of 286 V/mm. Ab initio DFT calculations revealed that the E-field decreased the charge transfer between the CO2 molecule and the adsorption site in the MIL-53 framework, which resulted in reduced binding energy and consequently lowered CO2 adsorption capacity. This effect was only observed in the narrow pore state MIL-53 (Al) but not in its large pore configuration. Our results demonstrate the feasibility of regulating the adsorption of gas molecules in microporous materials using moderate E-fields.

Original languageEnglish (US)
JournalACS Applied Materials and Interfaces
DOIs
StateAccepted/In press - 2021

Keywords

  • adsorption
  • carbon dioxide
  • charge transfer
  • electric field
  • metal-organic frameworks

ASJC Scopus subject areas

  • Materials Science(all)

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