Abstract
In this work, Hartree-Fock (HF), Density function theory (DFT) and dynamical Monte Carlo (DMC) simulations were executed to give information about the adsorption mechanism of clofibric acid (CA) on Mg2TiO4 and Ba2TiO4. Results show that the adsorption efficiency is closely related to global and local quantum chemical parameters. Electronic properties including HOMO-LUMO analysis and NBO charge transfer analysis reveal that the ionic form (CAion) is a more reactive and less stable than the neutral CA molecule. DMC results show that both forms of the drug are adsorbed almost parallel to the surfaces. Mg2TiO4 exhibited high adsorption energy toward the acidic form (−35.056 kcal/mol). From the results, dynamic descriptors show that both forms are adsorbed more strongly on the Mg2TiO4 surface compared to the Ba2TiO4 surface. The short distances between the adsorbates and the adsorbents suggest a chemisorption. Furthermore, the interaction energy values are negative which implies a spontaneous process.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.