First-principles study of the adsorption behavior of Octyl-beta-D-xyloside surfactant on pristine Al12N12 and B12N12 nanocages

• Main Authors: Khalafi, Hossein, Ahmadi, Sara, Kotena, Zahrabatoul Mosapour
• Format: Article
• Published: Elsevier 2022
• Subjects: Q Science (General); QD Chemistry
• Online Access: http://eprints.um.edu.my/33784/

The octyl-beta-D-xyloside is a biosurfactant with well-known roles in membrane protein systems. Using an efficient delivery system for these biosurfactants is of primary importance. This paper investigates the potential application of Al12N12 and B12N12 nanocages as an electronic sensor for octyl-beta-D-xyloside surfactant detection in the gas phase using density functional theory calculations. Our results show that the electronic properties of Al12N12 and B12N12 nanocages were significantly affected by the adsorption of the octyl-beta-D-xyloside molecule. The adsorption energies and enthalpies predicted a thermodynamically favorable chemisorption process. The AIM analysis depicted the formation of normal and bifurcated hydrogen bonds between Al12N12 and B12N12 nanocages and octyl-beta-D-xyloside. The existence of the inter/intra-molecular and also conventional and unconventional hydrogen bonds were also detected. Our finding revealed although both Al12N12 and B12N12 nanocages have the ability to detect and adsorb the octyl-beta-D-xyloside but, the adsorption over the Al12N12 is not favorable due to the high recovery time. Whilst, the adsorption of the octyl-beta-D-xyloside on the B12N12 nanocage through O-3 position with less steric factor and the recovery time of 8 . 14 x 10(-3) S, is the best adsorption site. (C) 2021 Elsevier B.V. All rights reserved.