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Tuning CO2 Binding in Metal-Organic Framework Materials through Control over Metal Identity and Oxidation State

Source: AIChE
  • Type:
    Conference Presentation
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    AIChE Member Credits 0.5
    AIChE Members $19.00
    AIChE Graduate Student Members Free
    AIChE Undergraduate Student Members Free
    Non-Members $29.00
  • Conference Type:
    AIChE Annual Meeting
  • Presentation Date:
    November 10, 2021
  • Duration:
    25 minutes
  • Skill Level:
    Intermediate
  • PDHs:
    0.50

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Despite the fact that CO2 adsorption from point sources and ambient air are critical separations applications that have attracted the discovery and development of a range of proficient adsorbent materials, a clear understanding of atomic-level features that determine the strength of CO2 binding still remains unclear. Metal–organic framework materials (MOFs) are endowed with multinuclear nodes that carry metals in highly well-defined coordination environments, and provide an opportunity to clearly elucidate the relationship between specific aspects of metal coordination environment and sorbate binding characteristics. In this work, we study CO2 adsorption onto oxo-bridged trimers on MIL-100 to show that metal oxidation identity and oxidation state can be used to systematically tune CO2 binding strength.

Five isostructural MIL-100(M) materials were synthesized (M = Cr, Fe, Al, Sc, Mn) and procedures for accessing M2+ and M3+ sites were developed. All MIL-100(M) variants exhibited selective binding onto M2+ sites compared to M3+ sites, and the relative binding strengths onto reduced metal sites were found to be dependent on metal identity. The higher relative CO2 binding strength of specific metals such as chromium were rationalized based on nuclear screening effects and distortion of the octahedral coordination environment through the Jahn-Teller effect, and further supported using Density Functional Theory calculations. Our study uses a prototypical metal-organic framework material to clearly and rigorously elucidate relationships between atomic level structure and CO2 binding characteristics that can be used more broadly in CO2 sorbent design.

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Checkout

Checkout

Do you already own this?

Pricing


Individuals

AIChE Member Credits 0.5
AIChE Members $19.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
Non-Members $29.00
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