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

16 May 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

zeolites
molecular simulations
adsorption
density functional theory

Supplementary materials

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Description
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Supporting Information: CIF files and input files
Description
CIF files of DFT-optimised structure of cloverite obtained with the PBE-D3 and rev-vdW-DF2 functionals; input files for CP2K calculations
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Comment number 1, Dr. Solomon Omwoma Lugasi: Jun 30, 2024, 09:53

This is a very good suggestion. Our initial objective was to get a zeolite that can respond to adsorption of the modelled molecules. This helped us to zero in on a few for laboratory experimentation. Our next article covers this experimental section to prove if modeling predictions are correct. Thanks for the comment.