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.