A comparative study of Mannosylerythritol lipids (MELs) surfactant adsorption upon the Al12N12 and B12N12 nano-cages as potential candidates for detecting MELs

Aluminum nitride and boron nitride nanocages have recently been discovered. The properties of these com-pounds vary according to their size. In this paper, we study the adsorption of MELs on aluminum nitride and boron nitride nanocages in the solution phase using density functional theory. The results of adsorption energies indicate that during the adsorption on aluminum nanocages, ether oxygen atoms show stronger adsorption, while adsorption is stronger on boron nitride nanocage from the hydroxyl group oxygen. The results of thermodynamic calculations indicate that all adsorption positions of aluminum nitride are thermodynamically favorable. How-ever, in the case of boron nitride, some positions are thermodynamically unfavorable. In terms of recovery time, borne nitride is not a good adsorbent because of very small recovery time. The aluminum nitride may be able to behave as a suitable sensor for the MELs in the solution phase. Nevertheless, boron nitride does not have this capability, since it does not significantly change the number of conducting electrons.

Automated summary

This paper investigates the adsorption of MELs on aluminum nitride and boron nitride nanocages in the solution phase. The results show that ether oxygen atoms exhibit stronger adsorption on aluminum nanocages, while the hydroxyl group oxygen has stronger adsorption on boron nitride nanocage. Thermodynamic calculations demonstrate that all adsorption positions of aluminum nitride are favorable, but some positions of boron nitride are unfavorable. In terms of recovery time, boron nitride is not an ideal adsorbent due to its very short recovery time. Aluminum nitride may serve as a suitable sensor for MELs in the solution phase, while boron nitride does not significantly alter the number of conducting electrons.