Nickel-doped Zeolite cluster as adsorbent material for the adsorption of biodiesel oxidation products: Approach from computational study

This study investigates the adsorption behaviour of various biodiesel oxidation products onto the surface of nickeldoped zeolite as an efficient adsorbent zeolite (Ni-clo) through adsorption studies, quantum theory of atoms in molecules (QTAIM) analysis, and sensor performance evaluations using density functional theory. Adsorption studies reveal strong interactions between the surface and the biodiesel products, with ketone compounds exhibiting the most negative adsorption energy, indicating strong attraction to the Ni-clo surface. QTAIM analysis further elucidates the nature of these interactions, showing moderate to strong covalent bond formations and structural stability across all systems. Sensor performance evaluations highlight the electrical conductivity, charge transfer mechanism, back donation, and the fraction of electron transfer, indicating the potential of the sensor device to detect and desorb the targeted adsorbate. The findings suggest that the complexes exhibit relatively high reactivity. Overall, this comprehensive investigation provides insights into the adsorption behaviour and sensor performance of organic compounds on a Ni-clo zeolite surface.