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Excellent Gas-Sensitive Capabilities of Co3(HXTP)2 for Detecting Combustion Process Gases: A Theoretical Study.

Tengrui Feng1,2, Wanlin Xu1,2, Degui Lin1,2

  • 1College of Science, Tibet University, Lhasa 850000, China.

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|May 19, 2025
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Metal-organic frameworks (MOFs) show promise as high-performance gas sensors. DFT calculations reveal Co3(HXTP)2 structures exhibit outstanding adsorption and fast response times for detecting O2 and CO, aiding environmental monitoring.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Environmental Science

Background:

  • Combustion byproducts pose environmental and health risks, necessitating advanced gas sensing technologies.
  • Metal-organic frameworks (MOFs) offer tunable properties for high-performance material applications.
  • Existing gas sensors often lack the required sensitivity, selectivity, or rapid response.

Purpose of the Study:

  • To computationally investigate metal-organic framework (MOF) structures, specifically Co3(HXTP)2, for gas sensing applications.
  • To evaluate the adsorption energies, response characteristics, and underlying mechanisms of MOFs interacting with noxious gases.
  • To identify promising MOF candidates for the selective detection of specific combustion gases like O2 and CO.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed to model gas adsorption on Co3(HXTP)2 (X = H, I, T) frameworks.
  • Work function changes were analyzed to understand the responsive behavior of the MOFs to gas molecules.
  • Adsorption energies and recovery times (τ) were calculated to assess sensing performance.

Main Results:

  • Co3(HXTP)2 structures demonstrated exceptional adsorption energies for gas molecules.
  • Co3(HHTP)2 and Co3(HITP)2 exhibited rapid response and recovery for O2 detection at 298 K (τ = 1.226 s and 19.441 s, respectively).
  • Co3(HTTP)2 showed potential for CO detection at 498 K (τ = 694.226 s), driven by electron donation-backdonation mechanisms.

Conclusions:

  • The Co3(HXTP)2 family of MOFs shows significant potential as effective gas-sensitive materials.
  • The study elucidates the electron transfer mechanisms responsible for the excellent gas-sensing properties.
  • The descriptor φ proved valuable for predicting gas adsorption and response, guiding future material design.