Adsorption behavior of different cresols on bismuthene: a DFT study

Abstract

Phenolic compounds present in wastewater were utilized for first-principle calculations based on DFT to observe adsorption effects. Results indicate that bismuthene exhibits different adsorption characteristics for different compounds. Following the adsorption process, the aromatic ring remains in the same plane, while CH₃ and OH groups move upward, causing slight changes in the molecules' overall position. The calculated results show that bisphenol A has the least atomic distance (4.00 Å) from the bismuthene surface and the highest adsorption energy value (12.8509 eV), indicating the stability and smoothness of the adsorption process. The electronic properties results reveal that phenolic compounds exhibit overlapping peaks at a distance from the Fermi level, describing the stability of the adsorption system. Additionally, the charge transfer results mirror the adsorption energy calculation results, showing that the bisphenol A adsorption system accepts a greater amount of (−0.116e) charge from the bismuthene surface, demonstrating a strong adsorption effect.