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Article Navigation >  Green Energy&Environment  > 2021  >  6(6): 884-892
Shiru Lin, Kaitlyn A. Jacoby, Jinxing Gu, Dariana R. Vega-Santander, Arturo J. Hernández-Maldonado, Zhongfang Chen. Zeolite-templated carbons as effective sorbents to remove methylsiloxanes and derivatives: A computational screening. Green Energy&Environment, 2021, 6(6): 884-892. doi: 10.1016/j.gee.2020.07.007
Citation: Shiru Lin, Kaitlyn A. Jacoby, Jinxing Gu, Dariana R. Vega-Santander, Arturo J. Hernández-Maldonado, Zhongfang Chen. Zeolite-templated carbons as effective sorbents to remove methylsiloxanes and derivatives: A computational screening. Green Energy&Environment, 2021, 6(6): 884-892. doi: 10.1016/j.gee.2020.07.007
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Zeolite-templated carbons as effective sorbents to remove methylsiloxanes and derivatives: A computational screening

doi: 10.1016/j.gee.2020.07.007

  • a Department of Chemistry, University of Puerto Rico, Río Piedras, San Juan, PR 00931, USA;

  • b Department of Chemistry & Biochemistry, Elizabethtown College, Elizabethtown, PA 17022, USA;

  • c Department of Chemical Engineering, University of Puerto Rico, Mayagüez Campus, Mayagüez, PR 00681, USA

  • Received date 04 March 2020, Accepted date 08 July 2020, RevRecd date 07 July 2020, Publish date 31 December 2021,
    Abstract
  • Though widely used in our daily lives, volatile methylsiloxanes and derivatives are emerging contaminants and becoming a high-priority environment and public health concern. Developing effective sorbent materials can remove siloxanes in a cost-effective manner. Herein, by means of Grand Canonical Monte Carlo (GCMC) simulations, we evaluated the potentials of the recently proposed 68 stable zeolite-templated carbons (ZTCs) (PNAS 2018 , 115, E8116-E8124) for the removal of four linear methylsiloxanes and derivatives as well as two cyclic methylsiloxanes by the calculated average loading and average adsorption energy values. Four ZTCs, namely ISV, FAU1, FAU3, and H8326836, were identified with the top 50% adsorption performance toward all the six targeted contaminants, which outperform activated carbons. Further first principles computations revealed that steric hindrance, electrostatic interactions (further enhanced by charge transfer), and CH-π interactions account for the outstanding adsorption performance of these ZTCs. This work provides a quick procedure to computationally screen promising ZTCs for siloxane removal, and help guide future experimental and theoretical investigations.

     

    • These authors contributed equally to this work.
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