Exploring limonene adsorption on magnesium and selenium doped AlP nanosheets: A DFT study

This study employs computational methods at the B3LYP/6-31G level to investigate the adsorption behavior of limonene on aluminum phosphide (Al-P) nanosheets. Specifically, we investigate the effect of doping AlP nanosheets with magnesium (Mg) and selenium (Se) on the structural and electronic properties of the substrate, and subsequently, on the adsorption of limonene. The Lim-Al-P-Se compound exhibits a significant stabilization energy of −415.18 kcal/mol. Supplementary analysis via natural bond orbital (NBO) calculations further clarified that the Lim-Al-P compound is the primary factor in the observed adsorption process, highlighting its crucial role among the investigated species. Also, Density of States (DOS) diagrams show that, the Lim-Al-P-Mg species stands out due to their superior optoelectronic properties, characterized by a remarkable absorption wavelength at 1353.08 nm. The findings of this research are expected to provide valuable insights into the potential applications of limonene-doped Al-P nanosheets, including drug delivery and catalysis, by tuning their electronic and surface properties. This computational approach offers a cost-effective and efficient means to predict and optimize the interaction between limonene and these novel nanomaterials.