Potential application of BC3 nanotube for removal of bisphenol from water; density functional theory study

Abstract

Using density functional theory, the current study reported stability, structures, inter-molecular forces, and the electronic characteristics in the solution of complexes which was formed between bisphenol S (BPS) and the BC3 nanotube (BC3NT). The potential application of BC3NT in removing BPS was investigated. BPS had an interaction with B atom of BC3NT with its S atom and the energy of adsorption was approximately −29.31 kcal/mol. The electronic characteristics of BC3NT were significantly affected by BPS, which facilitated the adsorption process. Moreover, the donor–acceptor interaction mainly controlled the adsorption mechanism of BPS. In addition to promoting the development of sustainable and cheap heteroatom carbon-based materials (HCBMs), the current study systematically investigated the adsorption mechanism of HCBMs for BPS.