The gallophosphate cloverite – A promising adsorbent for environmental remediation…?

Several recent molecular simulation studies proposed the gallophosphate zeotype cloverite, or cloverite-type materials, as promising adsorbents for the removal of various contaminants from water. This comment presents evidence that the cloverite models used in the simulations presented in those articles were most likely not charge-neutral. Use of such physically unrealistic adsorbent models is expected to have a negative impact on the meaningfulness of the simulation results. To provide a potential starting point for future simulation studies, a neutral model of guest-free cloverite is constructed and optimised with density functional theory calculations.