Solid state electron density aspects of mordenite with experimentally evaluated nitrate and phosphate sorption

Mordenite is one of the famous members of zeolites having diverse applications in material sciences. Due to the potentiality to act as molecular sieve or channel, the current report deals with the synthesis and characterization of this mineral at the experimental-density functional theory (DFT) convergence. The main analytical methods that were used to characterize the selected zeolite were Fourier Transform Infrared (FTIR) spectroscopy, Ultraviolet Visible spectroscopy and X-ray diffraction technique. Each set of the experimental results was compared with the respective theoretical data. Density functional theory (DFT) level of theory involving Stuttgart-Dresden (SDD) basis set along with WB97XD as functional was the formalism applied in the computational evaluation. Computational investigation supported thermodynamics, KH2PO4 versus NH4NO3 sorption studies and surface modification effects on sorption are the main applied aspects of this work. Using 3D-modelling some other significant factors like electron density mapping, electrostatic potential determination, sieve or channel dimensions of the zeolite, global reactive descriptors, etc, were also computed. Experimental verification of effects of variation in pH, temperature and surface modifications were done in connection with the applied interest. The study reveals a good agreement between DFT speculations and the experimental observations, and hence approves the reliability of the computational formalism employed in this work.

Automated summary

The study focuses on the synthesis and characterization of mordenite using experimental density functional theory, comparing experimental results with theoretical data from a variety of analytical methods. Computational investigation supports thermodynamics, sorption studies, and effects of surface modification. The agreement between DFT speculations and experimental observations validates the computational formalism employed in this work.