Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al12P12) nanocage: A DFT study

Abstract

Adsorption amplitude of the aluminum phosphide (Al 12 P 12 ) nanocage toward the 2-Mercaptopyridine (MCP) drug was herein monitored based on density functional theory (DFT) calculations. The adsorption process through MCP⋅⋅⋅Al 12 P 12 complex in various configurations was elucidated by means of adsorption ( E ads ) energies. According to the energetic affirmations, the Al 12 P 12 nanocage demonstrated potential versatility toward adsorbing the MCP drug within the investigated configurations and exhibited significant negative adsorption energies up to −27.71 kcal/mol. Upon the results of SAPT analysis, the electrostatic forces showed the highest contributions to the overall adsorption process with energetic values up to −74.36 kcal/mol. Concurrently, variations of molecular orbitals distribution along with alterations in the energy gap ( E gap ) and Fermi level ( E FL ) of the studied nanocage were denoted after adsorbing the MCP drug. The favorable impact of water solvent within the MCP⋅⋅⋅Al 12 P 12 complexes was unveiled and confirmed by negative solvation energy (Δ E solv ) values up to −17.75 kcal/mol. According to thermodynamic parameters, the spontaneous and exothermic natures of the considered adsorption process were proclaimed by negative values of Δ G and Δ H parameters. Significant changes in the IR and Raman peaks, along with the appearance of new peaks, were noticed, confirming the occurrence of the targeted adsorption process. Furthermore, the adsorption features of the MCP drug on the Al 12 N 12 nanocage were elucidated and compared to the Al 12 P 12 analog. The obtained results demonstrated the higher preferability of Al 12 P 12 nanocage than the Al 12 N 12 candidate towards adsorbing the MCP drug without structural distortion.

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