Vitamin-B3 Adsorption by a Ti-Doped Graphene

Abstract

Vitamin-B3 adsorption with the assistance of titanium (Ti)-doped graphene (TiG) was investigated in this work by performing density functional theory (DFT) calculations. Nicotinic acid (NA) and nicotinamide (NM) were two investigated substances of vitamin B3, which were examined by the adsorption processes towards the TiG surface. Formations of NA…TiG, and NM…TiG complexes were found achievable, and their features indicated the benefits of such complexations for approaching the point of proposing storing containers for the vitamin-B3 substances. Furthermore, the evaluated details of interactions indicated the existence of reasonable strength levels of physical interactions for both NA…TiG, and NM…TiG complexes. Accordingly, the involving molecular sites in interactions indicated a dominant role for the Ti-region in conducting the adsorption process. Additionally, the TiG surface was found as a suitable adsorbent for both substances of vitamin B3. Consequently, the idea of adsorption of vitamin B3 by the employed TiG was affirmed with the results of the current work. © 2023 by the authors.