Electronic band structure and density of state modulation of amphetamine and ABW type–zeolite adsorption system: DFT-CASTEP analysis

• Published in: Journal of molecular modeling 2023-04, Vol.29 (4), p.96-96, Article 96
• Main Author: El-Sayed, Doaa S.
• Format: Article
• Language: English
• Subjects: Adsorbates; Adsorption; Aluminum; Aluminum silicates; Amphetamines; Annealing; Band structure of solids; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Density functional theory; Density of states; Energy; Enthalpy; Gibbs free energy; Molecular Medicine; Optimization; Original Paper; Surface chemistry; Temperature dependence; Theoretical and Computational Chemistry; Thermodynamics; Zeolites
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-023-05501-y

The structured abstract is combined from two parts: Context The adsorption behavior of amphetamine (AMP) on the surface of ABW-aluminum silicate zeolite was implemented with a computational depiction. Studies of the electronic band structure (EBS) and density of states (DOS) were conducted to demonstrate transition behavior attributed to aggregate-adsorption interaction. Thermodynamic illustration of the studied adsorbate was studied to investigate the structural behavior of the adsorbate on the surface of the zeolite adsorbent. The best investigated models were assessed with adsorption annealing calculations related to adsorption energy surface. The periodic adsorption-annealing calculation model predicted a highly stable energetic adsorption system based on total energy, adsorption energy, rigid adsorption energy, deformation energy, and dE ad / d Ni ratio. Methods Cambridge sequential total energy package (CASTEP) based on density functional theory (DFT), under Perdew-Burke-Ernzerhof (PBE) basis set, was used to depict the energetic levels of the adsorption mechanism between AMP and ABW-aluminum silicate zeolite surface. DFT-D dispersion correction function was postulated for weakly interacted systems. Structural and electronic elucidations were described with geometrical optimization, FMOs, and MEP analyses. Thermodynamic parameters such as entropy, enthalpy, Gibbs free energy, and heat capacity over temperature dependence studied the conductivity behavior over localized energetic states based on Fermi level and described the disorder degree of the system.