On the Use of Water and Methanol with Zeolites for Heat Transfer

Rafael M. Madero-Castro, Azahara Luna-Triguero, Andrzej Sławek, José Manuel Vicent-Luna (Corresponding author), Sofia Calero (Corresponding author)

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Reducing carbon dioxide emissions has become a must in society, making it crucial to find alternatives to supply the energy demand. Adsorption-based cooling and heating technologies are receiving attention for thermal energy storage applications. In this paper, we study the adsorption of polar working fluids in hydrophobic and hydrophilic zeolites by means of experimental quasi-equilibrated temperature-programmed desorption and adsorption combined with Monte Carlo simulations. We measured and computed water and methanol adsorption isobars in high-silica HS-FAU, NaY, and NaX zeolites. We use the experimental adsorption isobars to develop a set of parameters to model the interaction between methanol and the zeolite and cations. Once we have the adsorption of these polar molecules, we use a mathematical model based on the adsorption potential theory of Dubinin-Polanyi to assess the performance of the adsorbate-working fluids for heat storage applications. We found that molecular simulations are an excellent tool for investigating energy storage applications since we can reproduce, complement, and extend experimental observations. Our results highlight the importance of controlling the hydrophilic/hydrophobic nature of the zeolites by changing the Al content to maximize the working conditions of the heat storage device.

Original languageEnglish
Pages (from-to)4317–4328
Number of pages12
JournalACS Sustainable Chemistry and Engineering
Issue number11
Publication statusPublished - 20 Mar 2023

Bibliographical note

Funding Information:
This work was supported by ERC ZEOSEP ref: 779792, MINECO CTQ2016-80206-P, and CTQ2017-95-173-EXP. A.S. obtained financial resources as part of financing the doctoral scholarship from the National Science Center, Poland, Grant No. 2018/28/T/ST5/00274. The authors thank C3UPO for the HPC support.


  • Dubinin−Polanyi theory
  • heat storage
  • hydrophilic and hydrophobic zeolites
  • methanol and water adsorption
  • storage density


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