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

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Abstract

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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 dEad/dNi 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.

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Data availability

The datasets generated and/or analyzed during the current study are available in the supplementary file.

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Acknowledgements

The author thanks the financial support from smart critical infrastructure research center – Alexandria University – High performance computing Lab.

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  1. Chemistry Department, Faculty of Science, Alexandria University, 2 Bagdad Street, P.O. Box 2, Moharrem Beck, 21321, Alexandria, Egypt

    Doaa S. El-Sayed

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El-Sayed, D.S. Electronic band structure and density of state modulation of amphetamine and ABW type–zeolite adsorption system: DFT-CASTEP analysis. J Mol Model 29, 96 (2023). https://doi.org/10.1007/s00894-023-05501-y

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