Abstract

The adsorption of per- and polyfluoroalkyl substances (PFAS), such as perfluorooctane sulfonate (PFOS), is currently a critical issue in the environmental domain, yet it is not fully understood. Diamane, as a stable monolayer adsorbent, has garnered significant research interest. Defects and strain are reported to play a crucial role in regulating its electronic structure. In this study, we employ density functional theory (DFT) calculations to investigate the adsorption of PFOS on both pristine and nitrogen-vacancy (N–V) defected diamane, respectively. Additionally, we systematically examine the effects of strain in diamane along both the a- and b-directions (two directions of a monolayer) on PFOS adsorption. This analysis involves studying the adsorption energy (Eads), electron transfer, and the partial density of states. Finally, we propose the synergistic effects of N–V defects and compression strain in diamane, which enhance PFOS adsorption. Diamane is considered a promising candidate for PFOS sensing or capture.